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  • Industrial Chemistry  (438)
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  • 04. Solid Earth::04.04. Geology::04.04.03. Geomorphology
  • 04. Solid Earth::04.04. Geology::04.04.99. General or miscellaneous
  • 04. Solid Earth::04.06. Seismology::04.06.08. Volcano seismology
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  • 1
    Publikationsdatum: 2020-11-16
    Beschreibung: Active volcanoes characterized by open conduit conditions generate sonic and infrasonic signals, whose investigation provides useful information for both monitoring purposes and studying the dynamics of explosive processes. In this work, we discuss the automatic procedures implemented for a real-time application to the data acquired by a permanent network of five infrasound stations running at Mt. Etna volcano. The infrasound signals at Mt. Etna consist in amplitude transients, called infrasound events. The adopted procedure uses a multi-algorithm approach for event detection, counting, characterization and location. It is designed for an efficient and accurate processing of infrasound records provided by single-site and array stations. Moreover, the source mechanism of these events can be investigated off-line or in near real-time by using three different models: i) Strombolian bubble; ii) resonating conduit and iii) Helmholtz resonator. The infrasound waveforms allow us to choose the most suitable model, to get quantitative information about the source and to follow the time evolution of the source parameters.
    Beschreibung: Published
    Beschreibung: 1215–1231
    Beschreibung: 6V. Pericolosità vulcanica e contributi alla stima del rischio
    Beschreibung: JCR Journal
    Beschreibung: open
    Schlagwort(e): infrasound ; monitoring system ; Mt. Etna ; 04. Solid Earth::04.06. Seismology::04.06.08. Volcano seismology
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
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  • 2
    Publikationsdatum: 2020-11-17
    Beschreibung: We analyze the volcano seismicity recorded during the 2007 eruption of Stromboli. Data-set is composed of the continuous recordings of a three-component broad-band seismometer and of a strainmeter. Starting from the characterization of the standard activity as a stationary phase of equilibrium, we investigate the non-equilibrium phase of the effusive process. A statistical analysis of the explosions reveals that the occurrence is always driven by a Poisson process as for the standard activity, even approaching the effusion phase, with the only difference in shortening the inter-times just during the effusion. A slightly different process can be advocated for the swarms of the explosions, because a maximum in the distribution of inter-times can be evidenced. Regarding the amplitudes of the explosion-quakes, they have a log-normal distribution until the effusion onset as in the standard Strombolian activity. The actual departure from that stationarity seems to be traced by an early deformative response at very long period. It appears as a transient oscillating signal characterized by a period of about three days that modulates the explosion amplitudes. In a conceptual organ pipe-like model it is related to the chocking of the pipe. The successive activity can be interpreted as the response of volcano to restore the equilibrium condition.
    Beschreibung: Published
    Beschreibung: B09312
    Beschreibung: 1V. Storia eruttiva
    Beschreibung: JCR Journal
    Beschreibung: open
    Schlagwort(e): Stromboli ; eruption ; 04. Solid Earth::04.06. Seismology::04.06.08. Volcano seismology
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
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  • 3
    Publikationsdatum: 2017-04-04
    Beschreibung: La zona di faglia Ravne è situata in un area di interazione fra due sistemi regionali di faglie con differente cinematica, entrambi collegati alla convergenza fra Adria e Eurasia: le faglie dinariche orientate NW-SE e le faglie del Sud-alpino orientate E-W. L’analisi di dati di geologia strutturale e di due sequenze sismiche recenti che hanno colpito l’area, ci permette di proporre un modello sismotettonico per la faglia di Ravne, che è stata interessata da diverse fasi tettoniche. La geometria originale e la storia evolutiva della zona di faglia svolgono un ruolo cruciale nella distribuzione recente dell’attività sismica e del potenziale sismogenetico dell’intera struttura. Infatti, la configurazione attuale della faglia Ravne, caratterizzata da fagliazione trascorrente su piani ad alto angolo a profondità crostali, è il risultato dell’iniziale geometria di un thrust orientato NW-SE e avente immersione verso NE, e della sua interazione con i piani di thrust diretti essenzialmente E-W. Partendo dai dati raccolti e tenendo in considerazione sia il quadro geodinamico che le relazioni empiriche, proponiamo tre possibili scenari con relativi potenziali sismogenetici per la possibile futura attività della faglia di Ravne.
    Beschreibung: Published
    Beschreibung: Udine
    Beschreibung: 3.2. Tettonica attiva
    Beschreibung: open
    Schlagwort(e): Ravne Fault ; Western Slovenia ; fault growth ; linkage processes ; 04. Solid Earth::04.04. Geology::04.04.01. Earthquake geology and paleoseismology ; 04. Solid Earth::04.04. Geology::04.04.03. Geomorphology ; 04. Solid Earth::04.04. Geology::04.04.09. Structural geology
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: Extended abstract
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  • 4
    Publikationsdatum: 2017-04-04
    Beschreibung: We estimate the static stress drop on small exhumed strike-slip faults in the Lake Edison granodiorite of the central Sierra Nevada (California). The subvertical strike-slip faults were exhumed from 4 to 15 km depth and were chosen because they are exposed in outcrop along their entire tip-to-tip lengths of 8–12 m. Slip nucleated on joints and accumulated by crystal-plastic shearing (forming quartz mylonites from early quartz vein filling in joints) and successive brittle faulting (forming epidote-bearing cataclasites). The occurrence of thin, 300 mm wide, pseudotachylytes along some small faults throughout the study area suggests that some, if not all, of the brittle slip on the study area faults may have been seismic. We suggest that the contribution of brittle, cataclastic slip to the total slip along the studied cataclasite-bearing small faults may be estimated by the length of epidote-filled, rhombohedral dilatational jogs (rhombochasms) distributed quasi-periodically along the length of the faults. The interpretation that slip recorded by rhombochasms occurred in single events is based on evidence that (1) epidote crystals are randomly oriented and undeformed within the rhombochasm; (2) cataclasite in principal slip zones does not include clasts of previous cataclasite, and (3) rhombochasm lengths vary systematically along the length of the faults with slip maximum occurring near the fault center, tapering to the fault tips. We thereby constrain both the rupture length and slip. On the basis of these measurements, we calculate stress drops ranging over 90–250 MPa, i.e., one to two orders of magnitude larger than typical seismological estimates for earthquakes, but similar in magnitude to seismological estimates of small (〈M2) earthquakes from the San Andreas Fault Observatory at Depth (SAFOD). The slip events described in the present study occurred along small, deep-seated faults, and, given the calculated stress drops and observations that brittle faults exploited joints sealed by quartz-bearing mylonite, we conclude that these were ‘‘strong’’ faults.
    Beschreibung: Published
    Beschreibung: B02402
    Beschreibung: 3.1. Fisica dei terremoti
    Beschreibung: JCR Journal
    Beschreibung: reserved
    Schlagwort(e): earthquakes ; stress drops ; 04. Solid Earth::04.04. Geology::04.04.99. General or miscellaneous
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
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  • 5
    Publikationsdatum: 2012-02-03
    Beschreibung: An edited version of this paper was published by AGU. Copyright (2010) American Geophysical Union.
    Beschreibung: Fracture reactivation is a widespread process in nature even though evidence of magma-induced reactivation is less documented. Here we provide evidence of the reactivation of a fracture system on the upper flank of the Mt. Etna volcano and consider its possible implications in understanding the recent volcanic and tectonic activity. A NNW–SSE trending fracture, partly accompanied by magma emplacement in the form of a laterally propagating dike, formed in 1989 on the upper SE flank of Etna. Lava effusions in 1991–1993, 2001, and 2006 were associated with volcano-tectonic (VT) seismicity and ground deformations on the upper part of the volcano, which document the seismogenetic involvement of the 1989 fractures, although without eruptive phenomena along the discontinuity. In addition to the aforementioned episodes of VT seismicity, differences in the characteristics of the background seismic radiation (volcanic tremor) were measured at stations close to these fractures during the eruptive activity on 24 November 2006, for which more detailed volcanological and seismological time histories are available. Moving on from these findings, we analyze volcanic tremor data recorded close to the summit and along the S flank of the volcano to highlight the interactions between seismic radiation and the 1989 fracture system. Centroid location of volcanic tremor and wave field characteristics at stations of the permanent local seismic network of Etna highlight the guidance role played by the 1989 fractures during the eruptive activity on 24 November 2006. In addition, the collected data shed light on hitherto unknown structural features, which appear to connect the volcano summit to the lower SE slope and also play an important role in controlling the instability of the E flank. More generally, this study shows how (1) using an integrated approach, it is possible to link apparently different features to a common structure, showing uniform and distinct dynamics relevant at the volcano scale, and (2) fracture reactivation can also occur by means of magma intrusion, playing an important role in the transfer of magma within a volcanic edifice.
    Beschreibung: Published
    Beschreibung: B11306
    Beschreibung: 1.4. TTC - Sorveglianza sismologica delle aree vulcaniche attive
    Beschreibung: JCR Journal
    Beschreibung: reserved
    Schlagwort(e): Mount Etna ; fracture system ; volcanic tremor ; 04. Solid Earth::04.06. Seismology::04.06.08. Volcano seismology
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
    Standort Signatur Erwartet Verfügbarkeit
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  • 6
    Publikationsdatum: 2012-02-03
    Beschreibung: Application of light detection and ranging (LIDAR) technology in volcanology has 7 developed rapidly over the past few years, being extremely useful for the generation 8 of high‐spatial‐resolution digital elevation models and for mapping eruption products. 9 However, LIDAR can also be used to yield detailed information about the dynamics of 10 lava movement, emplacement processes occuring across an active lava flow field, and the 11 volumes involved. Here we present the results of a multitemporal airborne LIDAR survey 12 flown to acquire data for an active flow field separated by time intervals ranging from 13 15 min to 25 h. Overflights were carried out over 2 d during the 2006 eruption of Mt. Etna, 14 Italy, coincident with lava emission from three ephemeral vent zones to feed lava flow in 15 six channels. In total 53 LIDAR images were collected, allowing us to track the volumetric 16 evolution of the entire flow field with temporal resolutions as low as ∼15 min and at a 17 spatial resolution of 〈1 m. This, together with accurate correction for systematic errors, 18 finely tuned DEM‐to‐DEM coregistration and an accurate residual error assessment, 19 permitted the quantification of the volumetric changes occuring across the flow field. We 20 record a characteristic flow emplacement mode, whereby flow front advance and channel 21 construction is fed by a series of volume pulses from the master vent. Volume pulses 22 have a characteristic morphology represented by a wave that moves down the channel 23 modifying existing channel‐levee constructs across the proximal‐medial zone and building 24 new ones in the distal zone. Our high‐resolution multitemporal LIDAR‐derived DEMs 25 allow calculation of the time‐averaged discharge rates associated with such a pulsed flow 26 emplacement regime, with errors under 1% for daily averaged values.
    Beschreibung: This work was partially funded by the Italian 930 Dipartimento della Protezione Civile in the frame of the 2007–2009 Agree- 931 ment with Istituto Nazionale di Geofisica e Vulcanologia–INGV. A.F. 932 benefited from the MIUR‐FIRB project “Piattaforma di ricerca multi‐disci- 933 plinare su terremoti e vulcani (AIRPLANE)” n. RBPR05B2ZJ. S.T. 934 benefited from the project FIRB “Sviluppo di nuove tecnologie per la prote- 935 zione e difesa del territorio dai rischi naturali (FUMO)” funded by the Italian 936 Ministero dell’Istruzione, dell’Università e della Ricerca.
    Beschreibung: Published
    Beschreibung: B11203
    Beschreibung: 1.5. TTC - Sorveglianza dell'attività eruttiva dei vulcani
    Beschreibung: 1.10. TTC - Telerilevamento
    Beschreibung: 3.6. Fisica del vulcanismo
    Beschreibung: JCR Journal
    Beschreibung: reserved
    Schlagwort(e): LIDAR ; lava flow ; Etna ; 04. Solid Earth::04.04. Geology::04.04.99. General or miscellaneous ; 04. Solid Earth::04.08. Volcanology::04.08.99. General or miscellaneous ; 04. Solid Earth::04.08. Volcanology::04.08.06. Volcano monitoring ; 05. General::05.02. Data dissemination::05.02.03. Volcanic eruptions
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
    Standort Signatur Erwartet Verfügbarkeit
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  • 7
    Publikationsdatum: 2017-04-04
    Beschreibung: Forecasting the time, nature, and impact of future eruptions is difficult at volcanoes such as Mount Etna, in Italy, where eruptions occur from the summit and on the flanks, affecting areas distant from each other. Nonetheless, the identification and quantification of areas at risk from new eruptions are fundamental for mitigating potential human casualties and material damage. Here, we present new results from the application of a methodology to define flexible high‐resolution lava invasion susceptibility maps based on a reliable computational model for simulating lava flows at Etna and on a validation procedure for assessing the correctness of susceptibility mapping in the study area. Furthermore, specific scenarios can be extracted at any time from the simulation database, for land use and civil defense planning in the long term, to quantify, in real time, the impact of an imminent eruption, and to assess the efficiency of protective measures.
    Beschreibung: This work was sponsored by the Italian Ministry for Education, University and Research, FIRB project RBAU01RMZ4 “Lava flow simulations by Cellular Automata,” and by the National Civil Defense Department and INGV (National Institute of Geophysics and Volcanology), project V3_6/09 “V3_6 – Etna.”
    Beschreibung: Published
    Beschreibung: B04203
    Beschreibung: 1.5. TTC - Sorveglianza dell'attività eruttiva dei vulcani
    Beschreibung: 3.5. Geologia e storia dei vulcani ed evoluzione dei magmi
    Beschreibung: 3.6. Fisica del vulcanismo
    Beschreibung: 4.3. TTC - Scenari di pericolosità vulcanica
    Beschreibung: 4.4. Scenari e mitigazione del rischio ambientale
    Beschreibung: JCR Journal
    Beschreibung: reserved
    Schlagwort(e): lava flows ; volcanic hazard ; 04. Solid Earth::04.04. Geology::04.04.99. General or miscellaneous ; 04. Solid Earth::04.04. Geology::04.04.03. Geomorphology ; 04. Solid Earth::04.08. Volcanology::04.08.99. General or miscellaneous ; 04. Solid Earth::04.08. Volcanology::04.08.06. Volcano monitoring ; 04. Solid Earth::04.08. Volcanology::04.08.08. Volcanic risk ; 05. General::05.01. Computational geophysics::05.01.02. Cellular automata, fuzzy logic, genetic alghoritms, neural networks ; 05. General::05.01. Computational geophysics::05.01.05. Algorithms and implementation ; 05. General::05.02. Data dissemination::05.02.99. General or miscellaneous ; 05. General::05.02. Data dissemination::05.02.03. Volcanic eruptions ; 05. General::05.08. Risk::05.08.99. General or miscellaneous ; 05. General::05.09. Miscellaneous::05.09.99. General or miscellaneous
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
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  • 8
    Publikationsdatum: 2017-04-03
    Beschreibung: Episodic tremor and slip (ETS) have been correlated with rupture phenomena in subducting oceanic lithosphere at 30–45 km depth, where high VP/VS ratios, which suggest high-fluid pressures, have been observed. ETS, by accommodating slip in the down-dip portion of the subduction zone, may trigger megathrust earthquakes up-dip in the locked section. During dehydration experiments on serpentinite (typical rock of the oceanic lithosphere) at temperatures found in nature at 30–45 km depth (400– 550 C), we observe seismic signals in the form of acoustic emissions that closely resemble low frequency earthquakes, seismic tremor and regular earthquakes. Our findings support the concept that water released during dehydration reactions increases the pore pressures and can trigger ETS and regular earthquakes by reducing slip resistance. Citation: Burlini, L., G. Di Toro, and P. Meredith (2009), Seismic tremor in subduction zones: Rock physics evidence, Geophys. Res. Lett., 36, L08305, doi:10.1029/2009GL037735.
    Beschreibung: Published
    Beschreibung: L08305
    Beschreibung: 3.1. Fisica dei terremoti
    Beschreibung: JCR Journal
    Beschreibung: reserved
    Schlagwort(e): Non volcanic tremor ; dehydration reactions ; 04. Solid Earth::04.04. Geology::04.04.99. General or miscellaneous
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
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  • 9
    Publikationsdatum: 2017-04-04
    Beschreibung: We report systematic spatial variations of fault rocks along non-planar strike-slip faults 11 cross-cutting the Lake Edison Granodiorite, Sierra Nevada, California (Sierran wavy fault) and 12 Lobbia outcrops of the Adamello Batholith in the Italian Alps (Lobbia wavy fault). In the case of 13 the Sierran fault, pseudotachylyte formed at contractional fault bends, where it is found as thin 14 (1-2 mm) fault-parallel veins. Epidote and chlorite developed in the same seismic context as the 15 pseudotachylyte and are especially abundant in extensional fault bends. We argue that the 16 presence of fluids, as illustrated by this example, does not necessarily preclude the development 17 of frictional melt. In the case of the Lobbia fault, pseudotachylyte thickness varies along the 18 length of the fault, but the pseudotachylyte veins thicken and pool in extensional bends. We 19 conduct a quantitative analysis of fault roughness, microcrack distribution, stress, and friction 20 along the Lobbia fault. 21 Numerical modeling results show that opening in extensional bends and localized thermal 22 weakening in contractional bends counteract resistance encountered by fault waviness, resulting 23 in an overall weaker fault than suggested by the corresponding static friction coefficient. The 24 models also predict static stress redistribution around bends in the faults which are consistent 25 with distributions of microcracks, indicating significant elastic and inelastic strain energy is 26 dissipated into the wall rocks due to non-planar fault geometry. Together these observations suggest that damage and energy dissipation occurs along the entire non-planar fault during slip, 28 rather than being confined to the region close to the dynamically propagating crack tip.
    Beschreibung: Published
    Beschreibung: 3.1. Fisica dei terremoti
    Beschreibung: JCR Journal
    Beschreibung: open
    Schlagwort(e): earthquakes ; rutpure ; 04. Solid Earth::04.04. Geology::04.04.99. General or miscellaneous
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
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  • 10
    Publikationsdatum: 2012-02-03
    Beschreibung: An edited version of this paper was published by AGU. Copyright (2010) American Geophysical Union
    Beschreibung: Seismic, deformation, and volcanic gas observations offer independent and complementary information on the activity state and dynamics of quiescent and eruptive volcanoes and thus all contribute to volcanic risk assessment. In spite of their wide use, there have been only a few efforts to systematically integrate and compare the results of these different monitoring techniques. Here we combine seismic (volcanic tremor and long‐period seismicity), deformation (GPS), and geochemical (volcanic gas plume CO2/SO2 ratios) measurements in an attempt to interpret trends in the recent (2007–2008) activity of Etna volcano. We show that each eruptive episode occurring at the Southeast Crater (SEC) was preceded by a cyclic phase of increase‐decrease of plume CO2/SO2 ratios and by inflation of the volcano’s summit captured by the GPS network. These observations are interpreted as reflecting the persistent supply of CO2‐rich gas bubbles (and eventually more primitive magmas) to a shallow (depth of 1–2.8 km asl) magma storage zone below the volcano’s central craters (CCs). Overpressuring of the resident magma stored in the upper CCs’ conduit triggers further magma ascent and finally eruption at SEC, a process which we capture as an abrupt increase in tremor amplitude, an upward (〉2800 m asl) and eastward migration of the source location of seismic tremor, and a rapid contraction of the volcano’s summit. Resumption of volcanic activity at SEC was also systematically anticipated by declining plume CO2/SO2 ratios, consistent with magma degassing being diverted from the central conduit area (toward SEC).
    Beschreibung: Published
    Beschreibung: Q09008
    Beschreibung: 1.2. TTC - Sorveglianza geochimica delle aree vulcaniche attive
    Beschreibung: 1.3. TTC - Sorveglianza geodetica delle aree vulcaniche attive
    Beschreibung: 1.4. TTC - Sorveglianza sismologica delle aree vulcaniche attive
    Beschreibung: JCR Journal
    Beschreibung: reserved
    Schlagwort(e): volcano monitoring ; Mt. Etna volcano ; geochemistry and geophysics ; volcanic tremor ; 04. Solid Earth::04.06. Seismology::04.06.08. Volcano seismology ; 04. Solid Earth::04.08. Volcanology::04.08.01. Gases ; 04. Solid Earth::04.08. Volcanology::04.08.06. Volcano monitoring ; 04. Solid Earth::04.08. Volcanology::04.08.07. Instruments and techniques
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
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  • 11
    Publikationsdatum: 2012-02-03
    Beschreibung: Influences of distant earthquakes on volcanic systems by dynamic stress transfer are well documented. We analyzed seismic signals and volcanic activity at Mount Etna during two periods, January 2006 and May 2008, that clearly showed variations coincident with distant earthquakes. In the first period, characterized by mild volcano activity, the effect of the dynamic stress transfer, caused by an earthquake in Greece (M = 6.8), was twofold: (1) banded tremor activity changed its features and almost disappeared; (2) a swarm of volcano‐tectonic (VT) earthquakes took place. The changes of the banded tremor were likely due to variations in rock permeability, caused by fluid flows driven by dynamic strain. The VT earthquake swarm probably developed as a secondary process, promoted by the dynamically triggered activation of magmatic fluids. The second period, May 2008, showed an intense explosive activity. During this interval, the dynamic stress transfer, associated with the arrival of the seismic waves of the Sichuan earthquake (M = 7.9), affected the character of the seismo‐volcanic signals and on the following day triggered an eruption. In particular, we observed changes in volcanic tremor and increases of both occurrence rate and energy of long period events. In this case, we suggest that dynamic stress transfer caused nucleation of new bubbles in volatile‐rich magma bodies with consequent buildup of pressure, highlighted by the increase of long period activity, followed by the occurrence of an eruption. We conclude that stresses from distant earthquakes are capable of modifying the state of the volcano.
    Beschreibung: Published
    Beschreibung: B12304
    Beschreibung: 1.4. TTC - Sorveglianza sismologica delle aree vulcaniche attive
    Beschreibung: JCR Journal
    Beschreibung: reserved
    Schlagwort(e): Mt. Etna volcano ; dynamic stress transfer ; triggered eruption ; triggered seismicity ; volcano seismology ; 04. Solid Earth::04.06. Seismology::04.06.08. Volcano seismology ; 04. Solid Earth::04.08. Volcanology::04.08.06. Volcano monitoring
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
    Standort Signatur Erwartet Verfügbarkeit
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  • 12
    Publikationsdatum: 2012-02-03
    Beschreibung: An edited version of this paper was published by AGU. Copyright (2010) American Geophysical Union.
    Beschreibung: Volcano deformation may occur under different conditions. To understand how a volcano deforms, as well as relations with magmatic activity, we studied Mt. Etna in detail using interferometric synthetic aperture radar (InSAR) data from 1994 to 2008. From 1994 to 2000, the volcano inflated with a linear behavior. The inflation was accompanied by eastward and westward slip on the eastern and western flanks, respectively. The portions proximal to the summit showed higher inflation rates, whereas the distal portions showed several sectors bounded by faults, in some cases behaving as rigid blocks. From 2000 to 2003, the deformation became nonlinear, especially on the proximal eastern and western flanks, showing marked eastward and westward displacements, respectively. This behavior resulted from the deformation induced by the emplacement of feeder dikes during the 2001 and 2002–2003 eruptions. From 2003 to 2008, the deformation approached linearity again, even though the overall pattern continued to be influenced by the emplacement of the dikes from 2001 to 2002. The eastward velocity on the eastern flank showed a marked asymmetry between the faster sectors to the north and those (largely inactive) to the south. In addition, from 1994 to 2008 part of the volcano base (south, west, and north lower slopes) experienced a consistent trend of uplift on the order of ∼0.5 cm/yr. This study reveals that the flanks of Etna have undergone a complex instability resulting from three main processes. In the long term (103–104 years), the load of the volcano is responsible for the development of a peripheral bulge. In the intermediate term (≤101 years, observed from 1994 to 2000), inflation due to the accumulation of magma induces a moderate and linear uplift and outward slip of the flanks. In the short term (≤1 year, observed from 2001 to 2002), the emplacement of feeder dikes along the NE and south rifts results in a nonlinear, focused, and asymmetric deformation on the eastern and western flanks. Deformation due to flank instability is widespread at Mt. Etna, regardless of volcanic activity, and remains by far the predominant type of deformation on the volcano.
    Beschreibung: ESA provided the SAR data (Cat‐1 no. 4532 and GEO Supersite initiative). The DEM was obtained from the SRTM archive, while the ERS‐1/2 orbits are courtesy of the TU‐Delft, The Netherlands. This work was partially funded by INGV and the Italian DPC (DPCINGV project V4 “Flank”), the Italian DPC (under special agreement with IREA‐CNR), and the Italian Space Agency under contract “sistema rischio vulcanico (SRV).” The authors thank Francesco Casu, Paolo Berardino, and Riccardo Lanari for their support and Geoff Wadge and Michael Poland for their helpful and constructive review of the manuscript.
    Beschreibung: Published
    Beschreibung: B10405
    Beschreibung: 1.3. TTC - Sorveglianza geodetica delle aree vulcaniche attive
    Beschreibung: 1.5. TTC - Sorveglianza dell'attività eruttiva dei vulcani
    Beschreibung: 1.10. TTC - Telerilevamento
    Beschreibung: 3.2. Tettonica attiva
    Beschreibung: 3.5. Geologia e storia dei vulcani ed evoluzione dei magmi
    Beschreibung: 3.6. Fisica del vulcanismo
    Beschreibung: 4.3. TTC - Scenari di pericolosità vulcanica
    Beschreibung: JCR Journal
    Beschreibung: reserved
    Schlagwort(e): Flank instability ; InSAR ; volcanoes ; Etna ; 04. Solid Earth::04.01. Earth Interior::04.01.99. General or miscellaneous ; 04. Solid Earth::04.01. Earth Interior::04.01.02. Geological and geophysical evidences of deep processes ; 04. Solid Earth::04.02. Exploration geophysics::04.02.99. General or miscellaneous ; 04. Solid Earth::04.03. Geodesy::04.03.99. General or miscellaneous ; 04. Solid Earth::04.03. Geodesy::04.03.06. Measurements and monitoring ; 04. Solid Earth::04.03. Geodesy::04.03.07. Satellite geodesy ; 04. Solid Earth::04.04. Geology::04.04.99. General or miscellaneous ; 04. Solid Earth::04.04. Geology::04.04.06. Rheology, friction, and structure of fault zones ; 04. Solid Earth::04.04. Geology::04.04.09. Structural geology ; 04. Solid Earth::04.07. Tectonophysics::04.07.99. General or miscellaneous ; 04. Solid Earth::04.07. Tectonophysics::04.07.02. Geodynamics ; 04. Solid Earth::04.07. Tectonophysics::04.07.05. Stress ; 04. Solid Earth::04.07. Tectonophysics::04.07.07. Tectonics ; 04. Solid Earth::04.08. Volcanology::04.08.99. General or miscellaneous ; 04. Solid Earth::04.08. Volcanology::04.08.03. Magmas ; 04. Solid Earth::04.08. Volcanology::04.08.06. Volcano monitoring ; 04. Solid Earth::04.08. Volcanology::04.08.08. Volcanic risk ; 05. General::05.02. Data dissemination::05.02.03. Volcanic eruptions ; 05. General::05.04. Instrumentation and techniques of general interest::05.04.99. General or miscellaneous ; 05. General::05.08. Risk::05.08.99. General or miscellaneous
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
    Standort Signatur Erwartet Verfügbarkeit
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  • 13
    Publikationsdatum: 2017-04-04
    Beschreibung: Forecasting the time, nature and impact of future eruptions is difficult at volcanoes such as Mount Etna, in Italy, where eruptions occur from the summit and on the flanks, affecting areas distant from each other. Nonetheless, the identification and quantification of areas at risk from new eruptions is fundamental for mitigating potential human casualties and material damage. Here, we present new results from the application of a methodology to define flexible high-resolution lava invasion susceptibility maps based on a reliable computational model for simulating lava flows at Etna and on a validation procedure for assessing the correctness of susceptibility mapping in the study area. Furthermore, specific scenarios can be extracted at any time from the simulation database, for land-use and civil defence planning in the long-term, to quantify, in real-time, the impact of an imminent eruption, and to assess the efficiency of protective measures.
    Beschreibung: This work was sponsored by the Italian Ministry for Education, University and Research, FIRB project n° RBAU01RMZ4 “Lava flow simulations by Cellular Automata”, and by the National Civil Defence Department and INGV (National Institute of Geophysics and Volcanology), project V3_6/09 “V3_6 – Etna”.
    Beschreibung: In press
    Beschreibung: 1.5. TTC - Sorveglianza dell'attività eruttiva dei vulcani
    Beschreibung: 3.5. Geologia e storia dei vulcani ed evoluzione dei magmi
    Beschreibung: 3.6. Fisica del vulcanismo
    Beschreibung: 4.3. TTC - Scenari di pericolosità vulcanica
    Beschreibung: 4.4. Scenari e mitigazione del rischio ambientale
    Beschreibung: JCR Journal
    Beschreibung: open
    Schlagwort(e): lava flows ; Etna ; hazard evaluation ; 04. Solid Earth::04.04. Geology::04.04.99. General or miscellaneous ; 04. Solid Earth::04.08. Volcanology::04.08.99. General or miscellaneous ; 04. Solid Earth::04.08. Volcanology::04.08.08. Volcanic risk ; 05. General::05.01. Computational geophysics::05.01.99. General or miscellaneous ; 05. General::05.01. Computational geophysics::05.01.02. Cellular automata, fuzzy logic, genetic alghoritms, neural networks ; 05. General::05.02. Data dissemination::05.02.99. General or miscellaneous ; 05. General::05.02. Data dissemination::05.02.03. Volcanic eruptions ; 05. General::05.08. Risk::05.08.99. General or miscellaneous ; 05. General::05.09. Miscellaneous::05.09.99. General or miscellaneous
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
    Standort Signatur Erwartet Verfügbarkeit
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  • 14
    Publikationsdatum: 2017-04-04
    Beschreibung: In this work, waveform variations in repeating volcanotectonic earthquakes occurring from 2001–2009 in the northeastern flank of Mt. Etna were studied. Changes in waveform were found mainly during 2002–2003; and consisted of a decreasing similarity in the coda of events in earthquake families, as revealed by cross-correlation analysis, and delays, increasing proportionally to the lapse time, detected by coda wave interferometry. Such variations, mainly evident at stations located in the north-eastern flank of the volcano, were likely due to medium changes taking place within this region. Localized medium velocity decreases were inferred to occur in 2002–2003, followed by successive increases. The velocity decrease was interpreted as being caused by the opening or enlargement of cracks, produced by intruding magma bodies, intense ground deformation, and/ or VT earthquake activity that accompanied the 2002–2003 Mt. Etna eruption. On the other hand, subsequent velocity increases were interpreted as resulting from healing processes.
    Beschreibung: Published
    Beschreibung: L18311
    Beschreibung: 1.4. TTC - Sorveglianza sismologica delle aree vulcaniche attive
    Beschreibung: JCR Journal
    Beschreibung: restricted
    Schlagwort(e): coda wave interferometry ; Etna ; VT earthquakes ; Pernicana fault ; 04. Solid Earth::04.06. Seismology::04.06.08. Volcano seismology
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
    Standort Signatur Erwartet Verfügbarkeit
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  • 15
    Publikationsdatum: 2017-04-04
    Beschreibung: On the Ionian Sea coast of southern Italy, spanning the transition from the Calabrian Arc to the Apennines, NE-directed motion of the thin-skinned frontal thrust belt of the Apennines toward the Apulian foreland reportedly ceased during the Early-Middle Pleistocene. The submarine extension of the frontal thrust belt is represented by the Amendolara ridge, which stretches for over 80 km to the SE beneath the Taranto Gulf. High-resolution marine geophysical data collected on the Amendolara ridge during the TEATIOCA_2011 cruise provided unequivocal constraints to assert active fault-related fold growth. Single-channel seismic (sparker) and acoustic CHIRP profiles, corroborated by multibeam mapping and shallow coring, form the novel dataset to constrain the near-bottom evolution. The new data were benchmarked to the crustal geometry by means of interpretation of existing multichannel seismic profiles.
    Beschreibung: Published
    Beschreibung: Arcavacata di Rende (CS)
    Beschreibung: 3.2. Tettonica attiva
    Beschreibung: open
    Schlagwort(e): Active fault-propagation folds ; Blind faults ; Seismogenic sources ; Jonian Sea ; 04. Solid Earth::04.04. Geology::04.04.01. Earthquake geology and paleoseismology ; 04. Solid Earth::04.04. Geology::04.04.03. Geomorphology ; 04. Solid Earth::04.04. Geology::04.04.04. Marine geology ; 04. Solid Earth::04.04. Geology::04.04.09. Structural geology ; 04. Solid Earth::04.04. Geology::04.04.10. Stratigraphy
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: Extended abstract
    Standort Signatur Erwartet Verfügbarkeit
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  • 16
    Publikationsdatum: 2017-04-04
    Beschreibung: Active volcanoes characterized by open conduit conditions generate sonic and infrasonic signals, whose investigation provides useful information for both monitoring purposes and studying the dynamics of explosive processes. In this work, we discuss the automatic procedures implemented for a real-time application to the data acquired by a permanent network of five infrasound stations running at Mt. Etna volcano. The infrasound signals at Mt. Etna consist in amplitude transients, called infrasound events. The adopted procedure uses a multi-algorithm approach for event detection, counting, characterization and location. It is designed for an efficient and accurate processing of infrasound records provided by single-site and array stations. Moreover, the source mechanism of these events can be investigated off-line or in near real-time by using three different models: (1) Strombolian bubble; (2) resonating conduit and (3) Helmholtz resonator. The infrasound waveforms allow us to choose the most suitable model, to get quantitative information about the source and to follow the time evolution of the source parameters.
    Beschreibung: Published
    Beschreibung: 1215–1231
    Beschreibung: 1.4. TTC - Sorveglianza sismologica delle aree vulcaniche attive
    Beschreibung: JCR Journal
    Beschreibung: reserved
    Schlagwort(e): Infrasound ; monitoring system ; Mt. Etna volcano ; 04. Solid Earth::04.06. Seismology::04.06.08. Volcano seismology ; 04. Solid Earth::04.08. Volcanology::04.08.06. Volcano monitoring ; 04. Solid Earth::04.08. Volcanology::04.08.07. Instruments and techniques
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
    Standort Signatur Erwartet Verfügbarkeit
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  • 17
    Publikationsdatum: 2017-04-04
    Beschreibung: We investigated the banded tremor activity occurring at Mt. Etna volcano between August-October 2008 during the 2008-2009 eruption. The banded tremor occurred in episodes lasting 25-30 minutes with intervals in between the episodes of about 25 minutes. Seismic signal analyses showed that the banded tremor was characterised by spectral contents, wavefields and source locations that differed from the “ordinary” volcanic tremor. The infrasound recordings exhibited an intermittent infrasonic tremor alternating with the banded tremor episodes. Finally, nonlinear analyses suggested that banded tremor system can be considered chaotic, implying: i) sensitive dependence on initial conditions, suggesting not only that a banded tremor system requires particular conditions to generate, but also that slight variations of these conditions are able to greatly change the features of the banded tremor or even to stop it; ii) long-term unpredictability, that is, the impossibility to forecast the long-term evolution of the banded tremor. On the basis of all these results and analogies with geyser models, we suggest a model of banded tremor that invokes alternating recharge-discharge phases. Banded tremor is due to “perturbations” in shallow aquifers, such as fluid movement and bubble growth or collapse due to hydrothermal boiling, triggered by the heat and hot fluid transfer from the underlying magma bodies. This heat-fluid transfer also causes an increasing pressure in the aquifer leading to fluid-discharge. During this process the seismic radiation decreases and, if the fluid-discharge is well coupled with the atmosphere, acoustic signals are generated.
    Beschreibung: Published
    Beschreibung: 1.4. TTC - Sorveglianza sismologica delle aree vulcaniche attive
    Beschreibung: JCR Journal
    Beschreibung: reserved
    Schlagwort(e): Banded tremor ; Mt. Etna volcano ; volcano seismology ; 04. Solid Earth::04.06. Seismology::04.06.08. Volcano seismology ; 04. Solid Earth::04.08. Volcanology::04.08.06. Volcano monitoring
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
    Standort Signatur Erwartet Verfügbarkeit
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  • 18
    facet.materialart.
    Unbekannt
    Società Geologica Italiana
    Publikationsdatum: 2017-04-04
    Beschreibung: An updated geological evolution model is presented for the composite basaltic stratovolcano of Mount Etna. It was developed on the basis of the stratigraphic setting proposed in the new geological map that was constrained by 40Ar/39Ar age determinations. Unconformitybounded stratigraphy allows highlighting four main evolutionary phases of eruptive activity in the Etna region. The Basal Tholeiitic Supersynthem corresponds to a period, from about 500 to 330 ka, of scattered fissure-type eruptions occurring initially in the foredeep basin and then in a subaerial environment. From about 220 ka, an increase in the eruptive activity built a lava-shield during the Timpe Supersynthem. The central-type activity occurred at least 110 ka ago through the Valle del Bove Supersynthem. The earliest volcanic centres recognized are Tarderia, Rocche and Trifoglietto and later Monte Cerasa, Giannicola, Salifizio and Cuvigghiuni. During the Stratovolcano Supersynthem, from about 57 ka ago, the intense eruptive activity of Ellittico volcano formed a roughly 3600 m-high stratocone that expanded laterally, filling the Alcantara and Simeto paleovalleys. Finally, effusive activity of the last 15 ka built the Mongibello volcano. Its eruptive activity is mainly concentrated in three weakness zones in which the recurrent magma intrusion generates flank eruptions down to low altitude. The four main evolutionary phases may furnish constraints to future models on the origin of Etna volcano and help unravel the geodynamic puzzle of eastern Sicily.
    Beschreibung: Published
    Beschreibung: 306-317
    Beschreibung: 3.5. Geologia e storia dei vulcani ed evoluzione dei magmi
    Beschreibung: JCR Journal
    Beschreibung: reserved
    Schlagwort(e): Mount Etna, geological evolution, stratigraphy, ; 04. Solid Earth::04.04. Geology::04.04.99. General or miscellaneous
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
    Standort Signatur Erwartet Verfügbarkeit
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  • 19
    facet.materialart.
    Unbekannt
    Società Geologica Italiana
    Publikationsdatum: 2017-04-04
    Beschreibung: The new geological map of Etna volcano at 1:50,000 scale represents a significant progress in the geological studies of this volcano over the last 30 years, coming after Waltershausen’s map published around the mid of 19th century, the first geological map of a large active volcano, and the ROMANO et alii (1979) map published about a century later, both at 1:50,000 scale. Lithostratigraphy was used for mapping volcanic units and then Unconformity Bounded Units were applied to group lithostratigraphic units into synthems. In addition, lithosomes were exploited to better represent the spatial localization of different eruptive centres according to their morphology. On the whole, we identified 27 lithostratigraphic units, grouped into 8 synthems, and 9 volcanoes. In detail, effusive and explosive deposits generated by each eruption of Mongibello and, partially, Ellittico volcanoes were mapped as flow rank. This stratigraphic framework represents the best synthesis of the geological evolution of Etna volcano using the main unconformities recognized within its complex volcanic succession. In addition, we constrain the Etna volcanic succession and its lithostratigraphic units chronologically by radioisotope age determinations. On the basis of the outlined synthemic units, it was possible to divide Etna’s volcanic succession into 4 supersynthems, which correspond to 4 well-defined and spatially localized phases. The detailed reconstruction of the past eruptive activity allowed compiling the most accurate dataset in particular of the Holocene eruptions of Etna volcano, which will enable significantly improving the volcanic hazard assessment, together with petrological interpretation of erupted magmas and geophysical modelling of the volcano plumbing system.
    Beschreibung: Published
    Beschreibung: 265-291
    Beschreibung: 3.5. Geologia e storia dei vulcani ed evoluzione dei magmi
    Beschreibung: JCR Journal
    Beschreibung: reserved
    Schlagwort(e): Mount Etna, geological map, basaltic composite ; 04. Solid Earth::04.04. Geology::04.04.99. General or miscellaneous
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
    Standort Signatur Erwartet Verfügbarkeit
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  • 20
    Publikationsdatum: 2017-04-04
    Beschreibung: This paper presents a magnetotelluric (MT) survey of the unstable eastern flank of Mt. Etna. We take thirty soundings along two profiles oriented in the N-S and NW-SE directions, and from these data recover two 2D resistivity models of the subsurface. Both models reveal three major layers in a resistive-conductive-resistive sequence, the deepest extending to 14 km bsl. The shallow layer corresponds to the volcanic cover, and the intermediate conductive layer corresponds to underlying sediments segmented by faults. These two electrical units are cut by E-W-striking faults. The third layer (basement) is interpreted as mainly pertinent to the Apennine-Maghrebian Chain associated with SW-NE-striking regional faults. The detailed shapes of the resistivity profiles clearly show that the NE Rift is shallow-rooted ( 0–1 km bsl), thus presumably fed by lateral dikes from the central volcano conduit. The NW-SE profile suggests by a series of listric faults reaching up to 3 km bsl, then becoming almost horizontal. Toward the SE, the resistive basement dramatically dips (from 3 km to 10 km bsl), in correspondence with the Timpe Fault System. Several high-conductivity zones close to the main faults suggest the presence of hydrothermal activity and fluid circulation that could enhance flank instability. Our results provide new findings about the geometry of the unstable Etna flank and its relation to faults and subsurface structures.
    Beschreibung: This paper presents a magnetotelluric (MT) survey of the unstable eastern flank of Mt. Etna. We take thirty soundings along two profiles oriented in the N-S and NW-SE directions, and from these data recover two 2D resistivity models of the subsurface. Both models reveal three major layers in a resistive-conductive-resistive sequence, the deepest extending to 14 km bsl. The shallow layer corresponds to the volcanic cover, and the intermediate conductive layer corresponds to underlying sediments segmented by faults. These two electrical units are cut by E-W-striking faults. The third layer (basement) is interpreted as mainly pertinent to the Apennine-Maghrebian Chain associated with SW-NE-striking regional faults. The detailed shapes of the resistivity profiles clearly show that the NE Rift is shallow-rooted ( 0–1 km bsl), thus presumably fed by lateral dikes from the central volcano conduit. The NW-SE profile suggests by a series of listric faults reaching up to 3 km bsl, then becoming almost horizontal. Toward the SE, the resistive basement dramatically dips (from 3 km to 10 km bsl), in correspondence with the Timpe Fault System. Several high-conductivity zones close to the main faults suggest the presence of hydrothermal activity and fluid circulation that could enhance flank instability. Our results provide new findings about the geometry of the unstable Etna flank and its relation to faults and subsurface structures.
    Beschreibung: Published
    Beschreibung: B03216
    Beschreibung: 1.5. TTC - Sorveglianza dell'attività eruttiva dei vulcani
    Beschreibung: 3.2. Tettonica attiva
    Beschreibung: 3.3. Geodinamica e struttura dell'interno della Terra
    Beschreibung: 3.5. Geologia e storia dei vulcani ed evoluzione dei magmi
    Beschreibung: JCR Journal
    Beschreibung: restricted
    Schlagwort(e): Etna ; magnetotelluric ; flank instability ; volcano ; 04. Solid Earth::04.01. Earth Interior::04.01.99. General or miscellaneous ; 04. Solid Earth::04.02. Exploration geophysics::04.02.99. General or miscellaneous ; 04. Solid Earth::04.02. Exploration geophysics::04.02.04. Magnetic and electrical methods ; 04. Solid Earth::04.04. Geology::04.04.99. General or miscellaneous ; 04. Solid Earth::04.04. Geology::04.04.09. Structural geology ; 04. Solid Earth::04.05. Geomagnetism::04.05.99. General or miscellaneous ; 04. Solid Earth::04.07. Tectonophysics::04.07.99. General or miscellaneous ; 04. Solid Earth::04.07. Tectonophysics::04.07.07. Tectonics ; 04. Solid Earth::04.08. Volcanology::04.08.99. General or miscellaneous
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
    Standort Signatur Erwartet Verfügbarkeit
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  • 21
    Publikationsdatum: 2017-04-04
    Beschreibung: We produce a spatial probability map of vent opening (susceptibility map) at Etna, using a statistical analysis of structural features of flank eruptions of the last 2 ky. We exploit a detailed knowledge of the volcano structures, including the modalities of shallow magma transfer deriving from dike and dike-fed fissure eruptions analysis on historical eruptions. Assuming the location of future vents will have the same causal factors as the past eruptions, we converted the geological and structural data in distinct and weighted probability density functions, which were included in a non-homogeneous Poisson process to obtain the susceptibility map. The highest probability of new eruptive vents opening falls within a N-S aligned area passing through the Summit Craters down to about 2,000 ma.s.l. on the southern flank. Other zones of high probability follow the North-East, East-North-East, West, and South Rifts, the latter reaching low altitudes (∼400 m). Less susceptible areas are found around the faults cutting the upper portions of Etna, including the western portion of the Pernicana fault and the northern extent of the Ragalna fault. This structuralbased susceptibility map is a crucial step in forecasting lava flow hazards at Etna, providing a support tool for decision makers.
    Beschreibung: This study was performed with the financial support from the V3-LAVA project (DPC-INGV 2007–2009 contract).
    Beschreibung: Published
    Beschreibung: 2083–2094
    Beschreibung: 1.5. TTC - Sorveglianza dell'attività eruttiva dei vulcani
    Beschreibung: 3.2. Tettonica attiva
    Beschreibung: 3.5. Geologia e storia dei vulcani ed evoluzione dei magmi
    Beschreibung: 3.6. Fisica del vulcanismo
    Beschreibung: 4.3. TTC - Scenari di pericolosità vulcanica
    Beschreibung: JCR Journal
    Beschreibung: restricted
    Schlagwort(e): Flank eruption ; Dike ; Volcano structure ; Susceptibility map ; Spatial clustering ; Back analysis ; 04. Solid Earth::04.01. Earth Interior::04.01.99. General or miscellaneous ; 04. Solid Earth::04.04. Geology::04.04.99. General or miscellaneous ; 04. Solid Earth::04.04. Geology::04.04.09. Structural geology ; 04. Solid Earth::04.07. Tectonophysics::04.07.99. General or miscellaneous ; 04. Solid Earth::04.07. Tectonophysics::04.07.07. Tectonics ; 04. Solid Earth::04.08. Volcanology::04.08.99. General or miscellaneous ; 04. Solid Earth::04.08. Volcanology::04.08.06. Volcano monitoring ; 04. Solid Earth::04.08. Volcanology::04.08.07. Instruments and techniques ; 04. Solid Earth::04.08. Volcanology::04.08.08. Volcanic risk ; 05. General::05.01. Computational geophysics::05.01.99. General or miscellaneous ; 05. General::05.01. Computational geophysics::05.01.04. Statistical analysis ; 05. General::05.02. Data dissemination::05.02.03. Volcanic eruptions ; 05. General::05.08. Risk::05.08.99. General or miscellaneous
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
    Standort Signatur Erwartet Verfügbarkeit
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  • 22
    Publikationsdatum: 2017-04-04
    Beschreibung: Volcanic rift zones, characterized by repeated dike emplacements, are expected to delimit the upper portion of unstable flanks at basaltic edifices. We use nearly two decades of InSAR observations excluding wintertime acquisitions, to analyze the relationships between rift zones, dike emplacement and flank instability at Etna. The results highlight a general eastward shift of the volcano summit, including the northeast and south rifts. This steadystate eastward movement (1-2 cm/yr) is interrupted or even reversed during transient dike injections. Detailed analysis of the northeast rift shows that only during phases of dike injection, as in 2002, does the rift transiently becomes the upper border of the unstable flank. The flank's steady-state eastward movement is inferred to result from the interplay between magmatic activity, asymmetric topographic unbuttressing, and east-dipping detachment geometry at its base. This study documents the first evidence of steady-state volcano rift instability interrupted by transient dike injection at basaltic edifices.
    Beschreibung: Partially funded by INGV and the Italian DPC (DPC-INGV project V4 “Flank”). ERS and ENVISAT SAR data were provided by ESA through the Cat-1 project no. 4532 and the GEO Supersite initiative. The DEM was obtained from the SRTM archive. ERS-1/2 orbits are courtesy of the TU-Delft, The Netherlands. SAR data processing has been done at IREACNR, partially carried out under contract “Volcanic Risk System (SRV)” funded by the Italian Space Agency (ASI).
    Beschreibung: Published
    Beschreibung: L20311
    Beschreibung: 1.3. TTC - Sorveglianza geodetica delle aree vulcaniche attive
    Beschreibung: 1.5. TTC - Sorveglianza dell'attività eruttiva dei vulcani
    Beschreibung: 1.10. TTC - Telerilevamento
    Beschreibung: 3.2. Tettonica attiva
    Beschreibung: 3.5. Geologia e storia dei vulcani ed evoluzione dei magmi
    Beschreibung: 3.6. Fisica del vulcanismo
    Beschreibung: 4.3. TTC - Scenari di pericolosità vulcanica
    Beschreibung: JCR Journal
    Beschreibung: restricted
    Schlagwort(e): flank instability ; rift zones ; 04. Solid Earth::04.03. Geodesy::04.03.99. General or miscellaneous ; 04. Solid Earth::04.03. Geodesy::04.03.01. Crustal deformations ; 04. Solid Earth::04.03. Geodesy::04.03.06. Measurements and monitoring ; 04. Solid Earth::04.03. Geodesy::04.03.07. Satellite geodesy ; 04. Solid Earth::04.03. Geodesy::04.03.09. Instruments and techniques ; 04. Solid Earth::04.04. Geology::04.04.99. General or miscellaneous ; 04. Solid Earth::04.04. Geology::04.04.06. Rheology, friction, and structure of fault zones ; 04. Solid Earth::04.04. Geology::04.04.09. Structural geology ; 04. Solid Earth::04.07. Tectonophysics::04.07.99. General or miscellaneous ; 04. Solid Earth::04.07. Tectonophysics::04.07.02. Geodynamics ; 04. Solid Earth::04.07. Tectonophysics::04.07.05. Stress ; 04. Solid Earth::04.07. Tectonophysics::04.07.07. Tectonics ; 04. Solid Earth::04.08. Volcanology::04.08.99. General or miscellaneous ; 04. Solid Earth::04.08. Volcanology::04.08.06. Volcano monitoring ; 04. Solid Earth::04.08. Volcanology::04.08.07. Instruments and techniques ; 04. Solid Earth::04.08. Volcanology::04.08.08. Volcanic risk ; 05. General::05.08. Risk::05.08.99. General or miscellaneous
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
    Standort Signatur Erwartet Verfügbarkeit
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  • 23
    Publikationsdatum: 2020-02-24
    Beschreibung: Integration of geologic, geomorphologic and seismologic data sets is used to reconstruct the recent tectonic evolution and active deformation pattern in the Val d’Agri area, located in the seismically active axial sector of the Southern Apennines (Italy). The western portion of the Apennines thrust belt has been affected by Pliocene–Quaternary extension during easterly roll-back and crustal delamination of the Adriatic slab. The bulk of Quaternary extension has been accommodated bySW-dipping oblique and normal faults,which have attained mature morphologic and structural features and, nowadays, separate mountain ranges from intermontane basins. However, in the present seismogenic belt, coseismic faulting locally occurs on NE-dipping structures, which might cut the inherited Pleistocene landscape. In theVal d’Agri basin, in spite of the large Early–Middle Pleistocene, displacement occurred on SW-dipping faults bordering its eastern flank, our investigations show that the recent basin evolution has been controlled by a NE-dipping fault system (Monti della Maddalena fault system, MMFS). This fault system cuts across the Monti della Maddalena range, west of the Agri valley and has not yet created an evident tectonic landscape. Notwithstanding, fault motion since the Middle Pleistocene might explain geomorphologic and hydrographic anomalies of the Agri river and its valley, where fault-controlled subsidence has captured the river course and produced an aggrading plain within a regional uplift context. Recent and ongoing motion is documented by fault scarplets in loose deposits, 14C ages of palaeosols and the spatial relation with low to moderate instrumental seismicity. Results from fault kinematic analysis are compatible with fault-plane solutions of local and regional seismic events, and indicate ∼NE–SW oriented extension. Recognition of the MMFS as a potential seismogenic fault increases the longitudinal extent of the NE-dipping, morphologically immature seismic sources in the Southern Apennines and argues against the range-bounding fault model for active extension in the region. The regional size of the NE-dipping seismogenic belt may result from impingement of a mantle wedge beneath the Apenninic chain and possibly track the external front of crustal delamination.
    Beschreibung: Published
    Beschreibung: 591-609
    Beschreibung: 3.2. Tettonica attiva
    Beschreibung: JCR Journal
    Beschreibung: reserved
    Schlagwort(e): active tectonics ; crustal deformation ; earthquakes ; geomorphology ; normal faulting ; Southern Italy ; 04. Solid Earth::04.04. Geology::04.04.01. Earthquake geology and paleoseismology ; 04. Solid Earth::04.04. Geology::04.04.03. Geomorphology ; 04. Solid Earth::04.04. Geology::04.04.09. Structural geology
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
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  • 24
    Publikationsdatum: 2017-04-04
    Beschreibung: We analyze the volcano seismicity recorded during the pre‐ and co‐eruptive regimes of the 2007 effusive crisis at Stromboli volcano (Italy). Data‐set is composed of the continuous recordings of a three‐component broad‐band seismometer and of a Sacks‐ Evertson strainmeter. Starting from the characterization of the non effusive phase as a stationary state of equilibrium, we investigate the effusive phase as a non‐equilibrium state. A statistical analysis reveals that the explosion occurrence is always driven by a nearly Poissonian process, as for the standard activity, even during the effusive phase, with the only difference in shortening the inter‐times. Explosion‐quake amplitudes are lognormally distributed until the effusive phase, becoming then broader. This indicates that many scales are involved. A slightly different process can be advocated for the swarms of the explosions occurring during the effusive phase. This suggests that the dynamics of the exsolution and/or aggregation of the gas slugs should differ from the nucleation mechanism responsible of the standard Strombolian activity. The pre‐eruptive regime is characterized by a very long deformative signal that appears as a transient oscillating signal with a period of about three days that modulates the explosion amplitudes. In a conceptual vibrating cavities model, it is related to a chocking phenomenon induced by magma injection, which in turn leads to the effusion.
    Beschreibung: Published
    Beschreibung: B09312
    Beschreibung: 1.5. TTC - Sorveglianza dell'attività eruttiva dei vulcani
    Beschreibung: JCR Journal
    Beschreibung: reserved
    Schlagwort(e): Volcanic tremor ; Stromboli ; 04. Solid Earth::04.06. Seismology::04.06.08. Volcano seismology
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
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  • 25
    Publikationsdatum: 2017-04-04
    Beschreibung: One hundred twenty-nine long-period (LP) events, divided into two families of similar events, were recorded by the 50 stations deployed on Mount Etna in the second half of June 2008. During this period lava was flowing from a lateral fracture after a summit Strombolian eruption. In order to understand the mechanisms of these events, we perform moment tensor inversions. Inversions are initially kept unconstrained to estimate the most likely mechanism. Numerical tests show that unconstrained inversion leads to reliable moment tensor solutions because of the close proximity of numerous stations to the source positions. However, single forces cannot be accurately determined as they are very sensitive to uncertainties in the velocity model. Constrained inversions for a crack, a pipe or an explosion then allow us to accurately determine the structural orientations of the source mechanisms. Both numerical tests and LP event inversions emphasise the importance of using stations located as close as possible to the source. Inversions for both families show mechanisms with a strong volumetric component. These events are most likely generated by cracks striking SW–NE for both families and dipping 70° SE (family 1) and 50° NW (family 2). For family 1 events, the crack geometry is nearly orthogonal to the dikelike structure along which events are located, while for family 2 the location gave two pipelike bodies that belong to the same plane as the crack mechanism. The orientations of the cracks are consistent with local tectonics, which shows a SW–NE weakness direction. The LP events appear to be a response to the lava fountain occurring on 10 May 2008 as opposed to the flank lava flow.
    Beschreibung: Published
    Beschreibung: B01304
    Beschreibung: 1.4. TTC - Sorveglianza sismologica delle aree vulcaniche attive
    Beschreibung: 3.1. Fisica dei terremoti
    Beschreibung: JCR Journal
    Beschreibung: reserved
    Schlagwort(e): Etna Volcano ; long-period events ; source mechanism ; location ; plumbing systems ; 04. Solid Earth::04.06. Seismology::04.06.03. Earthquake source and dynamics ; 04. Solid Earth::04.06. Seismology::04.06.08. Volcano seismology ; 04. Solid Earth::04.08. Volcanology::04.08.06. Volcano monitoring
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
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  • 26
    Publikationsdatum: 2017-04-04
    Beschreibung: Strong changes in seismic radiation, comparable to those preceding and/or accompanying eruptive activity in recent years, were recorded at Mt. Etna volcano, Italy, from November 2005 to January 2006. The amplitude of volcanic tremor peaked in mid-December 2005 after a continuous, slow increase from August 2005 onwards, during which neither effusive nor paroxysmal activity was observed by volcanologists and alpine guides. During this time span, the centroid locations of volcanic tremor moved towards the surface, more and more clustered below the summit craters. The application of pattern classification analysis based on Self-Organizing Maps and fuzzy clustering to volcanic tremor data highlighted variations in the frequency domain as well. These changes were temporally associated with ground deformation variations, as indicative of a mild inflation of the summit of the volcano, and with a conspicuous increase in the SO2 plume-flux emission. Overall, we interpret this evidence as the result of recharging of the volcanic feeder at depth (〉 3 km below sea level) during which magma did not reach the shallow plumbing system.
    Beschreibung: Published
    Beschreibung: 4989–5005
    Beschreibung: 2V. Dinamiche di unrest e scenari pre-eruttivi
    Beschreibung: JCR Journal
    Beschreibung: embargoed_20140606
    Schlagwort(e): time series analysis ; volcano seismology ; volcano monitoring ; neural network and fuzzy logic ; seismic tomography ; 04. Solid Earth::04.06. Seismology::04.06.08. Volcano seismology
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
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  • 27
    Publikationsdatum: 2017-04-04
    Beschreibung: The statistical analysis of volcanic activity at Mt Etna was conducted with the twofold aim of (1) constructing a probability map for vent opening of future flank eruptions and (2) forecasting the expected number of eruptive events at the summit craters. The spatiotemporal map of new vent opening at Etna volcano is based on the analysis of spatial locations and frequency of flank eruptions starting from 1610. Thanks to the completeness and accuracy of historical data over the last four centuries, we examined in detail the spatial and temporal distribution of flank eruptions showing that effusive events follow a nonhomogenous Poisson process with space-time varying intensities. After demonstrating the spatial nonhomogeneity and the temporal nonstationarity of flank eruptions at Etna, we calculated the recurrence rates (events expected per unit area per unit time) and produced different spatiotemporal probability maps of new vent opening in the next 1, 10 and 50 years. These probabilistic maps have an immediate use in evaluating the future timing and areas of Etna prone to volcanic hazards. Finally, the results of the analysis of the persistent summit activity during the last 110 years indicate that the hazard rate for eruptive events is not constant with time, differs for each summit crater of Mt Etna, highlighting a general increase in the eruptive frequency starting from the middle of last century and particularly from 1971, when the SE crater was formed.
    Beschreibung: This work was developed in the frame of the TecnoLab, the Laboratory for the Technological Advance in Volcano Geophysics organized by INGV-CT, DIEES-UNICT, and DMI-UNICT.
    Beschreibung: Published
    Beschreibung: 1925-1935
    Beschreibung: 1V. Storia e struttura dei sistemi vulcanici
    Beschreibung: 2V. Dinamiche di unrest e scenari pre-eruttivi
    Beschreibung: 3V. Dinamiche e scenari eruttivi
    Beschreibung: 4V. Vulcani e ambiente
    Beschreibung: 3IT. Calcolo scientifico e sistemi informatici
    Beschreibung: JCR Journal
    Beschreibung: restricted
    Schlagwort(e): Etna ; probabilistic modeling ; eruption ; 04. Solid Earth::04.04. Geology::04.04.99. General or miscellaneous ; 04. Solid Earth::04.07. Tectonophysics::04.07.99. General or miscellaneous ; 04. Solid Earth::04.08. Volcanology::04.08.99. General or miscellaneous ; 05. General::05.01. Computational geophysics::05.01.02. Cellular automata, fuzzy logic, genetic alghoritms, neural networks ; 05. General::05.01. Computational geophysics::05.01.04. Statistical analysis ; 05. General::05.01. Computational geophysics::05.01.05. Algorithms and implementation ; 05. General::05.02. Data dissemination::05.02.03. Volcanic eruptions
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
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  • 28
    Publikationsdatum: 2017-04-04
    Beschreibung: Flank instability at basaltic volcanoes is often related to repeated dike intrusions along rift zones and accompanied by surface fracturing and seismicity. These processes have been mostly studied during specific events, and the lack of longer-term observations hinders their better understanding. Here we analyze ~20 years of deformation of the Pernicana Fault System (PFS), the key structure controlling the instability of the eastern flank of Mt. Etna. We exploit East-West and vertical components of mean deformation velocity, as well as corresponding time series, computed from ERS/ENVISAT (1992–2010) and COSMO-SkyMed (2009–2011) satellite radar sensors via Synthetic Aperture Radar Interferometry techniques. We then integrate and compare this information with field, seismic, and leveling data, collected between 1980 and 2012. We observe transient displacements accompanied by seismicity, overprinted on a long-term background eastward motion (~2 cm/yr). In the last decades, these transient events were preceded by a constant amount of accumulated strain near the PFS. The time of strain accumulation varies between a few years and a few decades, also depending on magma emplacement within the nearby North East Rift, which may increase the strain along the PFS. These results suggest that the amount of deformation near the PFS may be used as a gauge to forecast the occurrence of instability transients on the eastern flank of Etna. In this context, the PFS may provide an ideal, small-scale structure to test the relations between strain accumulation, stress loading, and seismic energy release.
    Beschreibung: This work has been partially supported by the Italian Space Agency (ASI) within the SAR4Volcanoes project, agreement I/ 034/11/0.
    Beschreibung: Published
    Beschreibung: 4398-4409
    Beschreibung: 1T. Geodinamica e interno della Terra
    Beschreibung: 2T. Tettonica attiva
    Beschreibung: 3T. Pericolosità sismica e contributo alla definizione del rischio
    Beschreibung: 4T. Fisica dei terremoti e scenari cosismici
    Beschreibung: 5T. Sorveglianza sismica e operatività post-terremoto
    Beschreibung: 1V. Storia e struttura dei sistemi vulcanici
    Beschreibung: 2V. Dinamiche di unrest e scenari pre-eruttivi
    Beschreibung: 3V. Dinamiche e scenari eruttivi
    Beschreibung: 4V. Vulcani e ambiente
    Beschreibung: 6A. Monitoraggio ambientale, sicurezza e territorio
    Beschreibung: JCR Journal
    Beschreibung: restricted
    Schlagwort(e): Volcano flank instability ; Pernicana fault ; Etna ; 04. Solid Earth::04.01. Earth Interior::04.01.99. General or miscellaneous ; 04. Solid Earth::04.03. Geodesy::04.03.99. General or miscellaneous ; 04. Solid Earth::04.04. Geology::04.04.99. General or miscellaneous ; 04. Solid Earth::04.04. Geology::04.04.09. Structural geology ; 04. Solid Earth::04.06. Seismology::04.06.99. General or miscellaneous ; 04. Solid Earth::04.07. Tectonophysics::04.07.99. General or miscellaneous ; 04. Solid Earth::04.08. Volcanology::04.08.99. General or miscellaneous ; 05. General::05.01. Computational geophysics::05.01.99. General or miscellaneous ; 05. General::05.02. Data dissemination::05.02.99. General or miscellaneous ; 05. General::05.08. Risk::05.08.99. General or miscellaneous
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
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  • 29
    Publikationsdatum: 2017-04-04
    Beschreibung: From December 2005 to January 2006, an anomalous degassing episode was observed at Mount Etna, well-correlated with an increase in volcanic tremor, and in the almost complete absence of eruptive activity. In the same period, more than 10,000 very long period (VLP) events were detected. Through moment tensor inversion analyses of the VLP pulses, we obtained quantitative estimates of the volumetric variations associated with these events. This allowed a quantitative investigation of the relationship between VLP seismic activity, volcanic tremor, and gas emission rate at Mount Etna. We found a statistically significant positive correlation between SO2 gas flux and volcanic tremor, suggesting that tremor amplitude can be used as a first-order proxy for the background degassing activity of the volcano. VLP volumetric changes and SO2 gas flux are correlated only for the last part of our observations, following a slight change in the VLP source depth. We calculate that the gas associated with VLP signal genesis contributed less than 5% of the total gas emission. The existence of a linear correlation between VLP and degassing activities indicates a general relationship between these two processes. The effectiveness of such coupling appears to depend upon the particular location of the VLP source, suggesting that conduit geometry might play a significant role in the VLP-generating process. These results are the first report on Mount Etna of a quantitative relationship between the amounts of gas emissions directly estimated through instrumental flux measurements and the quantities of gas mass inferred in the VLP source inversion.
    Beschreibung: Published
    Beschreibung: 4910-4921
    Beschreibung: 2V. Dinamiche di unrest e scenari pre-eruttivi
    Beschreibung: JCR Journal
    Beschreibung: restricted
    Schlagwort(e): Very Long Period seismicity ; UV scanners network ; Etna Volcano ; volcano monitoring ; 04. Solid Earth::04.02. Exploration geophysics::04.02.06. Seismic methods ; 04. Solid Earth::04.06. Seismology::04.06.03. Earthquake source and dynamics ; 04. Solid Earth::04.06. Seismology::04.06.08. Volcano seismology ; 04. Solid Earth::04.08. Volcanology::04.08.06. Volcano monitoring
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
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  • 30
    Publikationsdatum: 2017-04-04
    Beschreibung: We study the seismic wavefield and the statistical properties of the Stromboli volcano explosions preceding and during the 2002–2003 crisis. We analyze the recordings of a three‐component seismometer operating since 23 May 2002 to 30 January 2003, including the first 34 days of the crisis. Before the crisis, we recognize three bell‐shaped classes of spectra with maxima falling in the range 1–5 Hz. Spectral content has two main changes, the most prominent one occurring at the crisis onset when the frequency peak at ∼0.3 Hz increases in amplitude. Independent component analysis extracts three time‐stable independent oscillations that peaked at 1.1, 1.8, and 2.5 Hz, with radial and shallow polarization indicating a stable source mechanism. Energy of the explosions is lognormally distributed, except during a 2 month time interval before the crisis when it also shows a higher mean value. The interoccurrence time distributions display an homogeneous Poissonian behavior with a mean intertime of 250 s, without changes at the crisis onset. Only swarms of explosions are not ruled by a Poisson process and display higher occurrence rates and higher energies. Finally, we depict a scheme of the crisis. A modification of the equilibrium is induced by rising magma that produces a change in the boundary conditions of the plumbing system. The escape from the equilibrium produces, at first, variations in the usual statistics of the explosions, then it leads to the lava effusion and to a pressure drop in the plumbing system that induces a deep gas slug nucleation and the excitation of low frequencies.
    Beschreibung: Published
    Beschreibung: B04303
    Beschreibung: 3.6. Fisica del vulcanismo
    Beschreibung: JCR Journal
    Beschreibung: reserved
    Schlagwort(e): Stromboli volcano, explosion quakes, 2002-2003 eruption ; 04. Solid Earth::04.06. Seismology::04.06.08. Volcano seismology
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
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  • 31
    Publikationsdatum: 2017-04-03
    Beschreibung: Among the eruptive styles, the Strombolian activity is one of the more easy to study because of its repetitive behavior. For this reason large amount of data can be comfortably collected. Strombolian volcanoes are like natural laborato- ries repeating the same experiment (individual explosions) many times each day. The development of quantitative models of eruptive dynamics is driven by the comparison of experimental ob- servations and synthetic data obtained through mathemat- ical, numerical or analogue modeling. Since Strombolian activity offers a profuse amount of interesting seismic signals, during the last decades there has been growing attention on seismological techniques aimed at retrieving the conduit geometry and the eruption dynamics from the seismological recordings. One of these techniques, the source function inversion, is able to re- trieve a summary of the forces acting on the volcanic con- duit during the VLP event generation [5]. The comparison of observed source functions with synthetic ones, obtained through numerical modeling, allow us to put constraints on the proposed models. Quantitative models, able to fit seismological observa- tions, are a powerful tool for interpreting seismic record- ings and therefor the seismological monitoring of active volcanoes.
    Beschreibung: Published
    Beschreibung: 1.4. TTC - Sorveglianza sismologica delle aree vulcaniche attive
    Beschreibung: restricted
    Schlagwort(e): Strombolian activity ; Slug flow ; 04. Solid Earth::04.06. Seismology::04.06.08. Volcano seismology ; 04. Solid Earth::04.08. Volcanology::04.08.06. Volcano monitoring ; 05. General::05.01. Computational geophysics::05.01.99. General or miscellaneous
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: book chapter
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  • 32
    Publikationsdatum: 2017-04-04
    Beschreibung: Seismic activity, ground deformation, and soil and fumarole temperatures acquired during 2004–2007 at Vulcano (Aeolian Islands) are analysed and the time relations among the different time series are discussed. Changes in temperature of fumarolic gases took place during four ‘‘anomalous’’ periods (November 2004–March 2005; October 2005–February 2006; August–October 2006; July–December 2007) at the same time as an increasing number of volcano-seismic events. In particular, the temperatures at high temperature vents and at steam heated soil ranged in time from 180 to 440 C and from 20 to 90 C, respectively. The maximum daily number of volcano-seismic events was 57, reached during the second anomalous period. This seismicity, characterised by focal depth generally lower than 1 km below sea level (b.s.l.) and composed of different kinds of events associated to both resonance and shear failure processes, is related to the shallow dynamics of the hydrothermal system. During the analysed period, very few volcano-tectonic earthquakes took place and tilt recordings showed no sharp or important changes. In light of such observations, the increases in both temperature and volcano-seismic events number were associated to increases in the release of gas from a deep and stable magma body, without magma intrusions within the shallow hydrothermal system. Indeed, a greater release of gas from depth leads to increased fluid circulation, that can promote increases in volcano-seismic events number by both fracturing processes and resonance and vibration in cracks and conduits. The different trends observed in the measured geochemical and geophysical series during the anomalous periods can be due to either time changes in the medium permeability or a changing speed of gas release from a deep magma body. Finally, all the observed variations, together with the changing temporal distribution of the different seismic event kinds, suggest that the hydrothermal system at Vulcano can be considered unsteady and dynamic.
    Beschreibung: Published
    Beschreibung: 167–182
    Beschreibung: 1.5. TTC - Sorveglianza dell'attività eruttiva dei vulcani
    Beschreibung: JCR Journal
    Beschreibung: reserved
    Schlagwort(e): Volcano seismolog ; soil and fumarole temperatures ; tilt data ; hydrothermal system ; Vulcano Island ; volcanic unrest ; 04. Solid Earth::04.06. Seismology::04.06.08. Volcano seismology ; 04. Solid Earth::04.08. Volcanology::04.08.01. Gases ; 04. Solid Earth::04.08. Volcanology::04.08.06. Volcano monitoring
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
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  • 33
    Publikationsdatum: 2017-04-04
    Beschreibung: In the present paper, we analyse long-period (LP) events and seismic noise recorded at Campi Flegrei during the uplift episode of 2004–2006. The results of a detailed polarization analysis indicate that the large number of LPs detected during the seismic crisis were accompanied by a sustained activity consisting of very low-energy volcanic signals. These weak volcanic signals, which are usually absent in ambient noise recorded in the studied area, and LP events have similar properties, namely they are radially polarized towards the same LP source. The large dataset analysed allows us to study the statistics of the polarization, leading to the extraction of the average properties of the volcanic signals. An estimate of the complexity of the system can be provided by the degrees of freedom necessary to describe the asymptotic dynamics in a reconstructed phase space. This analysis shows that both LPs and low-energy signals can be described by a low-dimensional dynamical system, while ambient noise unrelated to volcanic activity is higher dimensional. Based on these observations, we interpret the phenomena observed during the seismic crisis in the framework of the theory of self-oscillating systems, in which LPs and low-energy signals represent self-oscillations generated by a persistent hydrothermal source.
    Beschreibung: Published
    Beschreibung: 1537-1551
    Beschreibung: 1.4. TTC - Sorveglianza sismologica delle aree vulcaniche attive
    Beschreibung: JCR Journal
    Beschreibung: restricted
    Schlagwort(e): Campi Flegrei, Long-period events, Self-sustained oscillations ; 04. Solid Earth::04.06. Seismology::04.06.08. Volcano seismology
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
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  • 34
    Publikationsdatum: 2017-04-04
    Beschreibung: The present study is focused on a morphometric analysis of high resolution multibeam data (10m, 5m and, locally, 2m resolution), that were acquired during the oceanographic TEATIOCA 2011 campaign along a sector of the Ionian margin of northern Calabria. The integration of morphometric analysis with sparker and chirp data allowed to unveil basic but robust information about: 1. hierarchy of the fault systems controlling the bathymetric evolution; 2. the interplay between tectonic and erosional processes in sea-floor modeling; 3. uplift rates; 4. tilting processes.
    Beschreibung: Published
    Beschreibung: Arcavacata di Rende (CS)
    Beschreibung: 3.2. Tettonica attiva
    Beschreibung: open
    Schlagwort(e): fault modeling ; erosional marine terraces ; 04. Solid Earth::04.04. Geology::04.04.01. Earthquake geology and paleoseismology ; 04. Solid Earth::04.04. Geology::04.04.03. Geomorphology ; 04. Solid Earth::04.04. Geology::04.04.04. Marine geology
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: Extended abstract
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  • 35
    Publikationsdatum: 2017-04-04
    Beschreibung: Morphotectonic analysis and fault numeric modeling of uplifted marine terraces along the southern half of the Taranto Gulf , between the Sibari and San Nicola plains (Fig. 1), allow us to place quantitative constraints on Middle Pleistocene-Holocene deformation in the Southern Apennines.
    Beschreibung: Published
    Beschreibung: Arcavacata di Rende (CS)
    Beschreibung: 3.2. Tettonica attiva
    Beschreibung: open
    Schlagwort(e): Marine terraces ; Regional uplift ; Fault propagation folds ; Fault modeling ; 04. Solid Earth::04.04. Geology::04.04.01. Earthquake geology and paleoseismology ; 04. Solid Earth::04.04. Geology::04.04.02. Geochronology ; 04. Solid Earth::04.04. Geology::04.04.03. Geomorphology ; 04. Solid Earth::04.04. Geology::04.04.09. Structural geology
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: Extended abstract
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  • 36
    Publikationsdatum: 2017-10-06
    Beschreibung: Although the oldest volcanic rocks exposed at Pantelleria (Strait of Sicily) are older than 300 ka, most of the island is covered by the 45–50 ka Green Tuff ignimbrite, thought to be related to the Cinque Denti caldera, and younger lavas and scoria cones. Pre-50 ka rocks (predominantly rheomorphic ignimbrites) are exposed at isolated sea cliffs, and their stratigraphy and chronology are not completely resolved. Based on volcanic stratigraphy and K/Ar dating, it has been proposed that the older La Vecchia caldera is related to ignimbrite Q (114 ka), and that ignimbrites F, D, and Z (106, 94, and 79 ka, respectively) were erupted after caldera formation. We report here the paleomagnetic directions obtained from 23 sites in ignimbrite P (133 ka) and four younger ignimbrites, and from an uncorrelated (and loosely dated) welded lithic breccia thought to record a caldera-forming eruption. The paleosecular variation of the geomagnetic field recorded by ignimbrites is used as correlative tool, with an estimated time resolution in the order of 100 years. We find that ignimbrites D and Z correspond, in good agreement with recent Ar/Ar ages constraining the D/Z eruption to 87 ka. The welded lithic breccia correlates with a thinner breccia lying just below ignimbrite P at another locality, implying that collapse of the La Vecchia caldera took place at ~130–160 ka. This caldera was subsequently buried by ignimbrites P, Q, F, and D/Z. Paleomagnetic data also show that the northern caldera margin underwent a ~10° west–northwest (outwards) tilting after emplacement of ignimbrite P, possibly recording magma resurgence in the crust.
    Beschreibung: Published
    Beschreibung: 341-357
    Beschreibung: 1V. Storia eruttiva
    Beschreibung: JCR Journal
    Beschreibung: restricted
    Schlagwort(e): Pantelleria ; Ignimbrite ; Caldera formation ; Paleomagnetism ; Paleosecular variation of the geomagnetic field ; 04. Solid Earth::04.04. Geology::04.04.99. General or miscellaneous ; 04. Solid Earth::04.04. Geology::04.04.08. Sediments: dating, processes, transport ; 04. Solid Earth::04.04. Geology::04.04.10. Stratigraphy ; 04. Solid Earth::04.04. Geology::04.04.11. Instruments and techniques ; 04. Solid Earth::04.05. Geomagnetism::04.05.99. General or miscellaneous ; 04. Solid Earth::04.05. Geomagnetism::04.05.02. Geomagnetic field variations and reversals ; 04. Solid Earth::04.05. Geomagnetism::04.05.03. Global and regional models ; 04. Solid Earth::04.05. Geomagnetism::04.05.06. Paleomagnetism ; 04. Solid Earth::04.05. Geomagnetism::04.05.07. Rock magnetism ; 04. Solid Earth::04.05. Geomagnetism::04.05.08. Instruments and techniques
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
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  • 37
    Publikationsdatum: 2020-02-24
    Beschreibung: We investigated the relationship between volcano-seismic events, recorded at La Fossa crater of Vulcano (Aeolian Islands, Italy) during 2004-2006, and the dynamics of the hydrothermal system. During the period of study, three episodes of increasing numbers of volcano-seismic events took place at the same time as geothermal and geochemical anomalies were observed. These geothermal and geochemical anomalies have been interpreted as resulting from an increasing deep magmatic component of the hydrothermal fluids. Three classes of seismic events (long period, high frequency and monochromatic events), characterised by different spectral content and various similarity of the waveforms, have been recognised. These events, clustered mainly below La Fossa crater area at depths of 0.5–1.1 km b.s.l., were space-distributed according to the classes. Based on their features, we can infer that such events at Vulcano are related to two different source mechanisms: (1) fracturing processes of rocks and (2) resonance of cracks (or conduits) filled with hydrothermal fluid. In the light of these source mechanisms, the increase in the number of events, at the same time as geochemical and geothermal anomalies were observed, was interpreted as the result of an increasing magmatic component of the hydrothermal fluids, implying an increase of their flux. Indeed, such variation caused an increase of both the pore pressure within the rocks of the volcanic system and the amount of ascending fluids. Increased pore pressures gave rise to fracturing processes, while the increased fluid flux favoured resonance and vibration processes in cracks and conduits. Finally, a gradual temporal variation of the waveform of the hybrid events (one of the subclasses of long period events) was observed, likely caused by heating and drying of the hydrothermal system.
    Beschreibung: Published
    Beschreibung: 803-816
    Beschreibung: 1.4. TTC - Sorveglianza sismologica delle aree vulcaniche attive
    Beschreibung: JCR Journal
    Beschreibung: reserved
    Schlagwort(e): Volcano seismology ; Vulcano Island ; 04. Solid Earth::04.06. Seismology::04.06.08. Volcano seismology
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
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  • 38
    Publikationsdatum: 2022-04-29
    Beschreibung: Questo lavoro è dedicato allo studio delle geometrie e dei ratei di deformazione di breve e medio termine delle strutture compressive attive facenti parte dei fronti esterni della Catena Sudalpina, nel settore dell’anticlinale del Montello. Il metodo adottato utilizza informazioni derivate dall’analisi di una linea geodetica di primo ordine dell’IGM, combinate con osservazioni geofisiche, geologiche e geomorfologiche di superficie e di sottosuolo. La linea geodetica presa in esame mostra lungo alcuni suoi segmenti dei movimenti verticali relativi, positivi rispetto ai segmenti adiacenti (maggiori sollevamenti). Questi segnali geodetici, ottenuti dal confronto delle quote dei capisaldi misurate durante due distinte campagne separate da un intervallo di tempo di circa 50 anni, avvengono in corripondenza dell’attraversamento di faglie cieche e sono stati quindi interpretati come dovuti all’attività di queste strutture sepolte. Per l’interpretazione, è stata costruita una sezione geologica che segue la traccia della linea di livellazione, ed è stato quindi modelizzato il segnale geodetico adottando un metodo diretto. Nel modello, le geometrie di partenza delle faglie sono state prese dalla sezione geologica, e sono state poi modificate per riprodurre il segnale geodetico. Una volta fissate le geometrie delle faglie, gli uplift rate sono stati convertiti in slip e shortening rate e comparati con: 1- i ratei di medio e lungo termine derivati dalle osservazioni geologiche e geomorfologiche per evidenziare eventuali cambiamenti nel tempo; e 2- con i tassi di convergenza GPS per studiare la partizione delle deformazione tra i diversi fronti. Infine sono state usate relazioni analitiche ed empiriche per stimare la massima magnitudo e i tempi di ricorrenza dei potenziali futuri terremoti.
    Beschreibung: Published
    Beschreibung: Udine
    Beschreibung: 3.2. Tettonica attiva
    Beschreibung: open
    Schlagwort(e): Montello Anticline ; Eastern Southalpine Chain ; slip rates ; 04. Solid Earth::04.04. Geology::04.04.01. Earthquake geology and paleoseismology ; 04. Solid Earth::04.04. Geology::04.04.03. Geomorphology ; 04. Solid Earth::04.04. Geology::04.04.09. Structural geology ; 04. Solid Earth::04.06. Seismology::04.06.01. Earthquake faults: properties and evolution ; 04. Solid Earth::04.06. Seismology::04.06.06. Surveys, measurements, and monitoring
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: Extended abstract
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  • 39
    Publikationsdatum: 2017-04-04
    Beschreibung: In this paper, a high-resolution digital elevation model (DEM) of the Ischia Island has been created, and a digital terrain analysis has been carried out to identify of morphostructural elements of this landscape. Ischia is an active volcano located in the Western sector of the Gulf of Naples that is characterized by historical and recent volcano-tectonic activity. The local kinematics is unclear, and so identification of tectonic lineaments might elucidate recent tectonic processes. We identify morphostructural features using geomorphic parameters derived from analysis of the high-resolution DEM. Successively, the comparison with known geologic features provides validation of the extracted morphotectonic data.We found that one of the main directions of the morphostructural lineaments extracted is consistent with the regional NE–SW extensional stress field; moreover, the lineaments on the northern flank of Mt. Epomeo are strictly correlated with the mapped faults that have a history of strong and moderate earthquakes. The technique implemented for this study area allowed us to identify new original morphostructural lineaments in a reproducible way that may be useful for investigating various landscapes where field survey is not possible. Indeed, the extracted lineaments represent potential active faults near the northern coast of the Ischia Island, where both seismicity and intense urbanization delineate a high seismic risk.
    Beschreibung: Published
    Beschreibung: 73-82
    Beschreibung: 3.2. Tettonica attiva
    Beschreibung: N/A or not JCR
    Beschreibung: reserved
    Schlagwort(e): Digital elevation model . Morphostructural lineaments . Tectonic geomorphology. Residual topographic surface ; 04. Solid Earth::04.04. Geology::04.04.03. Geomorphology
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
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  • 40
    facet.materialart.
    Unbekannt
    American Geophysical Union
    Publikationsdatum: 2017-04-04
    Beschreibung: We analyze the distribution of volcanic earthquake recurrence intervals in the Vesuvio, Campi Flegrei, and Hawaii regions and compare it with tectonic recurrence rates in California. We find that the distribution behavior is similar for volcanic and tectonic seismic events. In both cases, the recurrence interval distributions collapse onto the same master curve if time is rescaled by the average occurrence rate. This implies that both phenomena have the same temporal organization, and it is possible to adopt for volcanic areas that the same occurrence models used for tectonic regions.
    Beschreibung: Published
    Beschreibung: B10309
    Beschreibung: 1.4. TTC - Sorveglianza sismologica delle aree vulcaniche attive
    Beschreibung: JCR Journal
    Beschreibung: reserved
    Schlagwort(e): volcanic earthquake ; recurrence intervals ; 04. Solid Earth::04.06. Seismology::04.06.08. Volcano seismology ; 05. General::05.01. Computational geophysics::05.01.04. Statistical analysis
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
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  • 41
    Publikationsdatum: 2017-04-04
    Beschreibung: Flank instability is common at volcanoes, even though the subsurface structures, including the depth to a detachment fault, remain poorly constrained. Here, we use a multidisciplinary approach, applicable to most volcanoes, to evaluate the detachment depth of the unstable NE flank of Mt. Etna. InSAR observations of Mount Etna during 1995–2008 show a trapdoor subsidence of the upper NE flank, with a maximum deformation against the NE Rift. The trapdoor tilt was highest in magnitude in 2002–2004, contemporaneous with the maximum rates of eastward slip along the east flank. We explain this deformation as due to a general eastward displacement of the flank, activating a rotational detachment and forming a rollover anticline, the head of which is against the NE Rift. Established 2D rollover construction models, constrained by morphological and structural data, suggest that the east‐dipping detachment below the upper NE flank lies at around 4 km below the surface. This depth is consistent with seismicity that clusters above 2–3 km below sea level. Therefore, the episodically unstable NE flank lies above an east‐dipping rotational detachment confined by the NE Rift and Pernicana Fault. Our approach, which combines short‐term (InSAR) and long‐term (geological) observations, constrains the 3D geometry and kinematics of part of the unstable flank of Etna and may be applicable and effective to understand the deeper structure of volcanoes undergoing flank instability or unrest.
    Beschreibung: This work was partially funded by INGV and the DPC‐INGV project “Flank”, and partially by the ASI (SRV project).
    Beschreibung: Published
    Beschreibung: L16304
    Beschreibung: 1.3. TTC - Sorveglianza geodetica delle aree vulcaniche attive
    Beschreibung: 1.5. TTC - Sorveglianza dell'attività eruttiva dei vulcani
    Beschreibung: 1.10. TTC - Telerilevamento
    Beschreibung: 3.2. Tettonica attiva
    Beschreibung: 4.3. TTC - Scenari di pericolosità vulcanica
    Beschreibung: JCR Journal
    Beschreibung: reserved
    Schlagwort(e): flank instability ; fault ; InSAR ; Etna ; rollover ; 04. Solid Earth::04.01. Earth Interior::04.01.99. General or miscellaneous ; 04. Solid Earth::04.02. Exploration geophysics::04.02.99. General or miscellaneous ; 04. Solid Earth::04.03. Geodesy::04.03.99. General or miscellaneous ; 04. Solid Earth::04.03. Geodesy::04.03.06. Measurements and monitoring ; 04. Solid Earth::04.03. Geodesy::04.03.07. Satellite geodesy ; 04. Solid Earth::04.04. Geology::04.04.99. General or miscellaneous ; 04. Solid Earth::04.04. Geology::04.04.06. Rheology, friction, and structure of fault zones ; 04. Solid Earth::04.04. Geology::04.04.09. Structural geology ; 04. Solid Earth::04.04. Geology::04.04.11. Instruments and techniques ; 04. Solid Earth::04.06. Seismology::04.06.99. General or miscellaneous ; 04. Solid Earth::04.07. Tectonophysics::04.07.99. General or miscellaneous ; 04. Solid Earth::04.07. Tectonophysics::04.07.02. Geodynamics ; 04. Solid Earth::04.07. Tectonophysics::04.07.05. Stress ; 04. Solid Earth::04.07. Tectonophysics::04.07.07. Tectonics ; 04. Solid Earth::04.08. Volcanology::04.08.99. General or miscellaneous ; 04. Solid Earth::04.08. Volcanology::04.08.06. Volcano monitoring ; 04. Solid Earth::04.08. Volcanology::04.08.07. Instruments and techniques ; 04. Solid Earth::04.08. Volcanology::04.08.08. Volcanic risk ; 05. General::05.08. Risk::05.08.99. General or miscellaneous
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
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  • 42
    Publikationsdatum: 2022-05-04
    Beschreibung: This paper illustrates the results of structural studies carried out in the western margin of Tuscany along a major crustal structure. Surface deformation of sediments filling different basins aligned on top of this major structure (from north to south: the Fine Basin, the Sassa–Guardistallo basin, the Rio Guardigiano area in the Lustignano basin) allow us to date its tectonic activity to the Messinian-Early Pliocene. In these areas, structures such as reverse and strike-slip faults and mesoscopic folds are widely developed. Structural analysis determined a compressive stress field with the σ1 oriented from E-W to NE-SW active from Messinian to Early Pliocene. At the southern end of this crustal structure, the Gavorrano antiform and the granitic pluton (radiometric age of granite ~4.4 Ma) coring this fold correlate with a thrust ramp anticline at depth, and thus constrain thrust activity to the Early Pliocene. These data document a Messinian–Early Pliocene compressive activity that contrasts with models invoking continuous extensional tectonics affecting the hinterland since the Late Oligocene-Middle Miocene in the frame of a back-arc-slab retreating process. The results presented therefore raise the question of which geodynamical model could account for such a complex structural evolution of Northern Apennines hinterland.
    Beschreibung: Published
    Beschreibung: 593-604
    Beschreibung: 3.2. Tettonica attiva
    Beschreibung: 3.3. Geodinamica e struttura dell'interno della Terra
    Beschreibung: JCR Journal
    Beschreibung: reserved
    Schlagwort(e): Northern Apennines ; hinterland areas ; structural analysis ; pluton emplacement ; 04. Solid Earth::04.04. Geology::04.04.99. General or miscellaneous ; 04. Solid Earth::04.04. Geology::04.04.09. Structural geology ; 04. Solid Earth::04.07. Tectonophysics::04.07.07. Tectonics
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
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  • 43
    Publikationsdatum: 2022-05-04
    Beschreibung: Mediterranean tectonics has been characterized by an irregular, complex temporal evolution with episodic rollback and retreat of the subducted plate followed by period of slow trench-migration. To provide insight into the geodynamics of the Calabrian arc, we image the characteristics and lithospheric structure of the convergent, Apulian and Hyblean forelands at the cusps of the arc. Specifically we investigate the crustal and lithospheric thicknesses using teleseismic S-to-p converted phases, applied to the Adria-Africa plate margin for the first time. We find that the Moho in the Apulian foreland is nearly flat at ∼30 km depth, consistent with previous P receiver functions results, and that the Hyblean crustal thickness is more complex, which can be understood in terms of the nature of the individual pieces of carbonate platform and pelagic sediments that make up the Hyblean platform. The lithospheric thicknesses range between 70–120 km beneath Apulia and 70–90 km beneath Sicily. The lithosphere of the forelands at each end of the Calabrian arc are continental in nature, buoyant compared to the subducting oceanic lithosphere and have previously been interpreted as mostly undeformed carbonate platforms. Our receiver function images also show evidence of lithospheric erosion and thinning close to Mt. Etna and Mt. Vulture, two volcanoes which have been associated with asthenospheric upwelling and mantle flow around of the sides the slab. We suggest that as the continental lithosphere resists being subducted it is being thermo-mechanically modified by toroidal flow around the edges of the subducting oceanic lithosphere of the Calabrian arc.
    Beschreibung: Published
    Beschreibung: L23301
    Beschreibung: JCR Journal
    Beschreibung: restricted
    Schlagwort(e): continental lithosphere ; 04. Solid Earth::04.04. Geology::04.04.99. General or miscellaneous
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
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  • 44
    Publikationsdatum: 2022-06-10
    Beschreibung: The stratigraphic reconstruction of the northern sector of the Bahía Camarones (Chubut, Argentina) allowed to improve our understanding of the Holocene marine transgression in the area. The first phase of the maximum of the transgression, is interpreted as dominated by the high rate of eustatic rise of sea level until ca. 6-7 ka BP possibly associated to sedimentary starvation as suggested by fossil accumulation. After this first phase, the general trend indicates a progressive fall of the relative sea level after the Middle Holocene high stand as documented in other parts of south America Atlantic coast. Our data, coupled with the robust radiocarbon data set available for the area from literature, indicate three main local steps of coastal aggradation between ca. 6600 and 5400 yr BP (ca. 7000-5600 yr cal BP), ca. 3300 and 2000 yr BP (ca. 3100-1700 yr cal BP), and ca. 1300-500 yr BP (ca. 1000-300 yr cal BP). A significant age gap in coastal aggradation is present between ca. 5300 and 4400 yr BP (ca. 5600-4500 yr cal BP), and perhaps between ca 2000 and 1300 yr BP (ca. 1700-1000 yr cal BP). These can be linked to phases of local sea level fall and/or phases of sedimentary starvation and/or changes in drift transport which can have produced local coastal cannibalization. However, no conclusive data can be advanced. Data obtained from careful measurements of sea level markers represented by the top of marsh and fluvial terraces indicate lower values for the sea level estimation compared with the data set previously proposed for the area. This stigmatizes the fact that field-oriented works are still the priority in the Patagonia coast along with accurate age measurement, especially for obtaining the fundamental information we need for predicting the environmental impact, in these coastal areas, from accelerate sea level rise as effect of global warming.
    Beschreibung: Published
    Beschreibung: 19-31
    Beschreibung: 1.10. TTC - Telerilevamento
    Beschreibung: 3.7. Dinamica del clima e dell'oceano
    Beschreibung: JCR Journal
    Beschreibung: reserved
    Schlagwort(e): Relative sea level ; sea level markers ; Patagonia ; Holocene ; 03. Hydrosphere::03.01. General::03.01.06. Paleoceanography and paleoclimatology ; 04. Solid Earth::04.04. Geology::04.04.02. Geochronology ; 04. Solid Earth::04.04. Geology::04.04.03. Geomorphology
    Repository-Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Materialart: article
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  • 45
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 7-15 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The solution of the Schrödinger equation for the d-dimensional hydrogen atom in a d-dependent potential defined by Gauss' law has been studied by the shifted 1/d method and the δ expansion. These methods provide analytical formulas for the eigenvalues and eigenfunctions which have been tested against “exact” numerical values obtained recently. The comparison shows that the results obtained with the analytical expressions are in excellent accord with the numerical ones and, on the other hand, provide a theoretical justification for a proposed empirical expression for the energies of the two-dimensional hydrogen atom with a logarithmic potential energy function. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 4 Tab.
    Materialart: Digitale Medien
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  • 46
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 17-33 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: An analysis of the structure of the optimized effective Kohn-Sham exchange potential vx and its gradient approximations is presented. The potential is decomposed into the Slater potential vs and the response of vs to density variations, vresp. The latter exhibits peaks that reflect the atomic shell structure. Kohn - Sham exchange potentials derived from current gradient approaches for the exchange energy are shown to be quite reasonable for the Slater potential, but they fail to approximate the response part, which leads to poor overall potentials. Improved potentials are constructed by a direct fit of vx with a gradient-dependent Padé approximant form. The potentials obtained possess proper asymptotic and scaling properties and reproduce the shell structure of the exact vx. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 47
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 43-51 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Analytical exact expressions are obtained for matrix elements of the modified Pöschl-Teller oscillator over different operators including powers of the hyperbolic functions sinh(α x), cosh(α x), and tanh(α x) and the differential operators d/dx and d2/dx2. These expressions are derived using explicitly the Pöschl-Teller eigenfunctions. In addition, several recursion relations connecting different Pöschl-Teller matrix elements are obtained using the factorization and hypervirial techniques. It is shown that these relations can be used to make easier the computation of the matrix elements. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
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  • 48
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 53-61 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The D-dimensional Coulomb system serves as a starting point for generating generalized atomic shells. These shells are ordered according to a generalized Madelung rule in D dimensions. This rule together with an Aufbau Prinzip is applied to produce a D-dimensional periodic table. A model is developed to rationalize the ordering of the shells predicted by the generalized Madelung rule. This model is based on the introduction of a Hamiltonian, invariant under the q-deformed algebra Uq(so(D)), that breaks down the SO(D + 1) dynamical symmetry of the hydrogen atom in D dimensions. The D = 2 case (Flatland) is investigated in some detail. It is shown that the neutral atoms and the (moderately) positive ions correspond to the values q = 0.8 and q = 1, respectively, of the deformation parameter q. © John Wiley & Sons, Inc.
    Materialart: Digitale Medien
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  • 49
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 137-137 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 50
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 1-2 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 51
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 123-135 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Ab initio calculations at the scf level were carried out to compute the polarization potential map (mpp) of the nucleic acid bases: cytosine, thymine, uracil, adedine, and guanine. For this purpose, the Dunning's 9s5p basis set contracted to a split-valence, was selected to perform the calculations. The molecular polarization potential (mpp) at each point was evaluated by the difference between the interaction energy of the molecule with a unit point charge and the molecular electrostatic potential (mep) at that point. meps and mpps for the different molecules were computed with a density of 5 points/Å2 on the van der Waals surface of each molecule, defined using the van der Waals radii. Due to the symmetry of the molecules, only half the points were computed. The total number of points calculated was 558 for cytosine, 621 for thymine, 526 for uracil, 666 for adenine, and 699 for guanine. The results of these calculations are analyzed in terms of their implications on the molecular interactions between pairs of nucleic acid bases. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
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  • 52
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996) 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 53
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 139-139 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 54
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 141-155 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The matrix differential calculus is applied for the first time to a quantum chemical problem via new matrix derivations of integral formulas and gradients for Hamiltonian matrix elements in a basis of correlated Gaussian functions. Requisite mathematical background material on Kronecker products, Hadamard products, the vec and vech operators, linear structures, and matrix differential calculus is presented. New matrix forms for the kinetic and potential energy operators are presented. Integrals for overlap, kinetic energy, and potential energy matrix elements are derived in matrix form using matrix calculus. The gradient of the energy functional with respect to the correlated Gaussian exponent matrices is derived. Burdensome summation notation is entirely replaced with a compact matrix notation that is both theoretically and computationally insightful. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
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  • 55
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 157-172 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The size-extensive quadratic CI method with single(s), double(D), and triple (T) excitations, QCISDT, is compared with QCISD, QCISD(T), CCSDT-n, and CCSDT. It is shown that QCISDT results are more accurate than are either QCISD or QCISD(T) results. In particular, QCISDT turns out to be more stable than are QCISD and QCISD(T) in cases with considerable multireference character. QCISDT and CCSDT results are of similar accuracy with slight advantages for the former method. Since QCISDT is much easier to implement on a computer than is CCSDT, it is an attractive alternative to CCSDT. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 56
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 173-182 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: This article presents remarks on the meaning of stopping power and of its magnitude. More precisely, the first set of remarks concerns the connection of stopping power with elements of particle-transport theory, which describes particle transport and its consequences in full detail, including its stochastic aspects. The second set of remarks concerns the magnitude of the stopping power of a material and its relation with the material's electronic structure and other properties. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 2 Ill.
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  • 57
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 219-227 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: For the first hydrogen bond of the guanine-cytosine (G-C) pair, the potential function V(r, R) is found for the nonequilibrium bond length R. A new form of the semiempirical potential function, Clementi's calculations for V(r, R0) and some experimental data are used. New wave functions and energy levels as a function of the H-bond length for the ground and several excited states are obtained. This allows one to obtain frequencies and amplitudes of some vibrations of the G-C pair side groups involved in the formation of the hydrogen bond when the latter is not excited and when it is excited to the first energy level. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 2 Ill.
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  • 58
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 229-233 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Restricted open-shell Hartree-Fock and unrestricted Hartree-Fock calculations of the electric-field gradient in atoms B, N, O, Al, S, and Cl were performed by relieving the spherical symmetric constraint. The Sternheimer's core polarization effect is then automatically taken into account. The orbitals produced by the axial symmetric self-consistent field are found to have axial symmetry of s-d and p-f mixing types. However, the nonequivalence of the three p orbitals also gives rise to ambiguity. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 1 Tab.
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  • 59
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 235-243 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The diagonalization of a class of lattice spin models of a particular structure is first reviewed and secular polynomials for these models are calculated explicitly from the corresponding secular matrices. The structure of the eigenvectors of the given secular matrices is investigated and used to determine the eigenvalues theoretically, and proofs which have not appeared are presented. These results can be compared to the results obtained from the full secular polynomials. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 5 Tab.
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  • 60
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996) 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 61
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 259-259 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 62
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 263-263 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 63
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 377-389 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The recently introduced set of quadratic ionic and covalent valence indices from changes in the pair-diagonal part of the molecular (Hartree-Fock) two-electron density matrix, ΔΓ(2)(a, b) (orthogonal atomic orbital [OAO] basis set), relative to separated atoms limit (SAL), is extended to cubic valence numbers; they are calculated from the corresponding changes in the three-electron density matrix, ΔΓ(3)(a,b,c). The two- and three-electron indices are given by the corresponding contributions to ΔΓ(2), and ΔΓ(3), which are quadratic and cubic in terms of relevant changes in the one-electron density matrix. The new valence measures are partitioned into one-, two-, and three-center contributions comprising purely ionic (covalent) and mixed ionic-covalent terms. For integral OAO occupations in the SAL, the sum of all three-electron contributions vanishes exactly in the UHF approximation; for fractional occupations, they give rise to a rather small correction to the overall two-electron valence index. The properties of cubic valence numbers are tested on a model three-orbital description of a symmetric (ABA), collinear transition state and on the OQ2 (Q = 1,0, -1) and O2(bond)H+ systems. Preliminary results for B2H6 are also given. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 1 Ill.
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  • 64
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 235-248 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Extremal pair functions for an n-electron wave function of a closed-shell state are defined as linear combinations of spin-orbital-product pair functions that make some functionals (e.g., r212 or r-112) extremal. They are related to the natural spin geminals in the uncorrelated limit and are useful both for an analysis of wave functions in view of an understanding of the chemical bond and for the treatment of electron correlation. Numerical examples are shown and discussed for He2 as well as the 10-electron systems Ne, HF, H2O, NH3, and CH4. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 8 Tab.
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  • 65
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 287-295 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The generalized Langevin equations are presented by considering such microscopic motions of molecules described by the microscopic Hamiltonian whose potential function is quadratic and internal degree of freedom is multidimensional. Considering the long time behavior of the reactive mode, the Grote-Hynes equation has been derived from the generalized Langevin equations. Furthermore, we have proved that solving the Grote-Hynes equation is equivalent to solving the eigenvalue problem for the whole system, and then the Grote-Hynes treatment coincides with the transition-state theory for the whole system. © 1996 John Wiley & Sons, Inc.
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  • 66
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 307-320 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Motivated by McWeeny's pioneering work on the solution of the Schrödinger equation in momentum space and his early treatment of X-ray scattering factors from the electron distribution ρ(r) in both isolated and bonded atoms, the relation between momentum space moments 〈pn〉 and ρ(r) is first developed semiclassically, as in the forerunner of density functional theory, the Thomas-Fermi method. The relation between 〈p〉 and the Dirac-Slater exchange energy prompts the treatment of an exact nonlocal relation between kinetic and exchange energies in Hartree-Fock theory. The Hiller-Sucher-Feinberg identity serves then to introduce the differential form of the virial theorem in a many-electron system. Following very recent work of Holas and March, this is used to obtain the exact exchange-correlation potential as a path integral expressed in terms of low-order density matrices. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 1 Ill.
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  • 67
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 359-372 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The realization of a Clifford algebra in laboratory space is considered and it is demonstrated that the elements of the algebra cannot, as often assumed, be directly identified with vectors in this space, but, rather, that they form the parametric space of the symmetry operations of the Euclidean group as performed in the laboratory space. Details of this parametrization are established and expressions are given that determine the action of the Euclidean-group operations (screws included) on laboratory-space vectors in terms of the elements of the Clifford algebra. A discussion of Clifford vectors, bivectors, and pseudoscalars and their relation to the Gibbs vectors is provided. The correct definition of axial and polar vectors within the Clifford algebra is carefully discussed. It is shown how simple it is to generate finite point groups in 4-dimensional space by means of the Clifford algebra. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 3 Ill.
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  • 68
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 393-400 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Spin-coupled calculations are carried out for the nitryl halides FNO2 and CINO2. The picture that emerges suggests that the nitrogen atoms use all five valence electrons in covalent bonding. The description of the NO2 group appears to be essentially transferable between the two molecules. No evidence is found for active d-orbital participation in the bonding in either of these molecules or in FPO2. We assess the geometries, charge distributions, and dipole moments of various X3NO and X3PO species (X = H, CH3, or F). We propose a simple rationalization of the dipole moment data without invoking supposed dπ-pπ bonding. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 3 Ill.
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  • 69
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 409-419 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The photoionization cross sections and asymmetry parameters of the three main valence ionization processes in HI, corresponding to the formation of, respectively, 6π, 11σ, and 10σ holes, were calculated in the random-phase approximation (RPA). Our particular computational procedure, based on solving the integral equation for the half on the shell K-matrix upon a grid of points supplied by an L2 basis set calculation, affords recovery of the electronic continuum degeneracy of the final states. This makes it possible to compute the differential ionization cross section at any energy up to the fourth ionization threshold, allowing for the interaction of the three channels considered. The total cross section obtained by applying the Stieltjes imaging procedure to the discrete spectrum yielded by the RPA is also reported. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 6 Ill.
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  • 70
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 453-466 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: An extended geminal model has been applied to determine the interatomic potential for the X1Σ+g state Be2. By adopting a [11s, 9p, 6d, 4f, 2g] contracted Gaussian-type basis, the following potential minimum parameters are obtained: Re = 4.67 a.u. (4.63 a.u.) and De = 3.70 mH (3.82 ± 0.05 mH), experimental values in parentheses. A calculation with a nuclei-centered [9s, 7p, 4d, 2f, 1g] GTO basis plus two sets of bond-type function, each set comprising diffuse (2s, 2p, 2d, 2f, 1g) GTOs, yielded -3.79 mH as the value of the potential at R = 4.63 a.u. On the basis of an error analysis the best theoretical estimate of the binding energy is determined to be 3.83 ± 0.08 mH. The calculated value for the fundamental vibrational frequency is v0→1 = 224.7 cm-1 (exp. = 224 ± 3 cm). © 1996 John Wiley & Sons, Inc.
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  • 71
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 487-492 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The second electric dipole hyperpolarizability of the lithium atom is calculated using a series of multiconfiguration SCF wave functions with an increasing number of active space orbitals. In agreement with other recent calculations, we find a very large correlation correction to the hyperpolarizability. We analyze the frequency dependence of the dc Kerr hyperpolarizability γK(ο) = γ (- ο ο, 0, 0) and observe very significant dispersion effects. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 1 Ill.
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  • 72
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 505-512 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The S0 and S1 potential energy surfaces of pentalene were studied using MMVB - a hybrid force-field/parametrized valence bond (VB) method designed to simulate CASSCF calculations for ground and covalent excited states. The results were calibrated against full CASSCF calculations. Four distinct critical points were optimized: on S0, a C2h minimum (with alternating single and double bonds) and a D2h transition structure; and on S1, a D2h minimum and an adjacent S1/S0 conical intersection. A VB exchange density matrix (which is independent of the choice of the spin-coupled basis) was used to rationalize the S0 and S1 surface topologies. Craig defined pseudoaromatic molecules to be those with nontotally symmetric electronic ground states. For pentalene, this is true for both CASSCF and MMVB calculations: the CASSCF S0 transition structure is an open-shell B1x singlet, and the VB ground state is dominated by a spin-coupling which transforms as B1g. A C2v minimum and a D2h transition structure were located on the CASSCF S2 potential energy surface. This state cannot be represented by MMVB because of the importance of ionic configurations. The characters of the S1 S2 states of pentalene are shown to be reverse of the S1 and S2 states of benzene. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 4 Ill.
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  • 73
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 579-592 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Position and momentum space plots are presented for localized molecular orbitals in hydrocarbons, boranes, a carborane, and two octahedral transition metal complexes. The p-space representation proves to be valuable for visualizing such orbitals since it highlights the differences in their character from one molecule to another. Factors influencing the form of the orbitals in p space, including the oscillatory behavior caused by contributions to an orbital from more than one center, are examined in detail. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 13 Ill.
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  • 74
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996) 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 75
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 609-616 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Coupled Hartree-Fock theory is used to compute and map the current density induced in planar hydrocarbons by an external magnetic field. Results of useful accuracy can be obtained with modest (6-31G**) basis sets by employing a continuous gauge transformation. Maps are presented and discussed for benzene, naphthalene, anthracene, tetracene, pentacene, heptacene, and biphenylene. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 11 Ill.
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  • 76
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 617-634 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The group-function theory, as proposed by McWeeny for the study of weak intermolecular interactions and developed by Huzinaga in the context of valence-electron methods, is shown to be applicable to the ab initio study of tunable solid-state laser materials made of defective ionic crystals. The applicability of the theory relies on the existence of local electronic states (to which the demonstrated/potential laser activity is ascribed), which are essentially localized in a small cluster of atoms including the defect and whose electron correlation interactions with the surrounding crystal components are negligible. According to the group-function formalism, it is possible (a) to neglect electron correlation effects beyond the defect cluster and (b) to define a quantum mechanical embedding potential which embodies the rest of the so-called host effects. Computationally, the theory becomes applicable as the embedding potential is approximated through ab initio model potentials (AIMP). The results of AIMP embedded-cluster calculations demonstrate that it is possible to calculate the local structure and spectroscopy of the active defect at an ab initio level, the attainable accuracy being comparable to the usual one in molecular ab initio studies in the gas phase. Also, in this article, we present a systematic study of the local distortions produced upon doping divalent first-series transition-metal ions in rock-salt oxides, MO:Me2+ (M=Mg, Ca, Sr; Me=Sc-Zn) and Tl+ in KMgF3 and KF hosts. This study leads to the calculation of the local structures of the defects in these materials, which have not been measured. The results suggest that the use of the mismatch of the empirical ionic radii of the impurity and the substituted ion in order to predict local distortions in doped ionic crystals is not significant when it is smaller than 0.1 Å, and when it is larger, it should be weighted by a reduction factor depending on the host. For the first-series divalent transition-metal ion impurities, this factor is shown to be 0.15 for SrO, 0.25 for CaO, and around 0.50 for MgO. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 2 Ill.
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  • 77
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 649-655 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Using ab initio HF/6-31G** and MP2/6-31G** calculations alternative reactions HC(OH)3 → HCO2H + H2O and HC(OH)3 + H2O → HCO2H + 2H2O are investigated and the results are compared with relevant PM3, HF/3-21G, and HF/6-31G data. Reactant and product complexes as well as transition states are located on corresponding potential energy surfaces. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 3 Ill.
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  • 78
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 681-687 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Molecular structure of 21 chromophores of indigoid dyes were studied by an ab initio MP2/6-31 + G*/ /HF/6-31 + G* method. Bond lengths and bond angles were affected by π-electron conjugation. The difference between molecular structures of chromophores and indigoid dyes indicated that benzene rings and five-membered rings in indigoid dyes are structurally important. Absorption maxima of chromophores were successfully calculated by the CI-singles-MP2/6-31 + G* theory. Like indigoid dyes, absorption maxima of the chromophores are affected by the positions of the donor and acceptor groups on the trimethine group. Bathochromic shifts of the absorption maxima were observed with the best donor group of (SINGLE BOND)NH among (SINGLE BOND)NH, (SINGLE BOND)O, and (SINGLE BOND)S groups. Appropriate substitution of longer-chain polymethines brought about chromophoric systems having hypsochromic shifts. From these calculations, the absorption maxima of some indigoid dyes could be explained by their chromophores qualitatively. © 1996 John Wiley & Sons, Inc.
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  • 79
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 80
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 789-789 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 81
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 793-801 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: It is shown that the conventional concepts based on the use of the HOMO and LUMO are founded on very questionable assumptions. In particular, it is shown both theoretically and computationally that the LUMO of almost all neutral atoms and molecules is a continuum function with energy zero. The LUMO of any SCF calculation is an artifact of the basis-expansion method. A proposal is made for the identification of the pair donor and pair acceptor orbitals which play the true role of the HOMO and LUMO. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 3 Tab.
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  • 82
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 825-832 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The G and F matrices in the molecular vibration problem, the secular matrix in Hückel calculation including some nonneighbor interactions, and the Fock matrices at any stage of iteration in the Pariser-Parr-Pople (PPP) calculations on cis- and trans-butadiene, benzene, and s-triaminobenzene systems have been shown to be factorizable by representing them graphically and then applying the generalized technique of splitting of graphs with n-fold symmetry. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 4 Ill.
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  • 83
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 959-969 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The Wiener index is a graphical invariant that has found extensive application in chemistry. We define a generating function, which we call the Wiener polynomial, whose derivative is a q-analog of the Wiener index. We study some of the elementary properties of this polynomial and compute it for some common graphs. We then find a formula for the Wiener polynomial of a dendrimer, a certain highly regular tree of interest to chemists, and show that it is unimodal. Finally, we point out a connection with the Poincaré polynomial of a finite Coxeter group. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
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  • 84
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 971-981 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A study of π-electron systems confined by impenetrable surfaces is presented. The study results in a nonempirical-based approach to obtain confinement-adapted semiempirical π-Hamiltonians including repulsive terms (PPP or Hubbard). The impenetrable surface confinement of a physical system involves changes in the boundary conditions that the eigenvectors of its differential Hamiltonian operator have to fulfill, while the Hamiltonian itself remains unchanged. However, if this Hamiltonian is written in second quantization language, then confinement only involves changes of the Hamiltonian scalar factors (integrals). Semiempirical Hamiltonian integrals are replaced by parameters; therefore, confinement involves only changes of these parameters. It is shown that confinement changes Coulomb (αi) and exchange (βij), while repulsion (γij) parameters remain unaffected. Next, the influence of confinement upon the electron correlation of (i) π-electron molecular systems, (ii) atoms, and (iii) an electron gas is discussed. The behaviour of the correlation energy vs. the confinement size is found to be different for each type of system. A neat explanation of this variety is given in terms of the Coulomb attractive fields of the systems. Some chemical confinement effects such as an increase in the reactivity of π-electron systems is also outlined. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
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  • 85
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The Cl2CO … Cl2 complex was studied using ab initio post-Hartree-Fock theory at the MP2 and MP4 levels and, for comparison, the DFT method with 6-311G(2d), 6-311 + G(2d), and Sadlej's medium-size polarized (MSPBS) basis sets. A potential energy search recovered a planar minimum-energy structure characterized by a bent conformation. For this weakly bound complex, the interaction energy corrected for the basis set superposition error amounted to - 0.88, - 1.09, - 1.43, and - 0.38 kcal/mol at the MP4(SDTQ)/6-311G(2d), MP4(SDTQ)/6-311 + G(2d), MP4(SDTQ)/MSPBS, and DFT(Becke3LYP)/6-311 + G(2d) levels of theory, respectively. Two highly symmetrical forms, linear and T-shaped, correspond to transition-state conformers. The analysis of harmonic vibrational frequencies and potential energy distribution was performed at the MP2 and DFT levels with the 6-311 + G(2d) basis set. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
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  • 86
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 1065-1068 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A discussion is presented for possible diamond-lattice-based structures containing holes that can be filled with metal atoms or ions. To allow the formation of coordinative bonds to the metal, some carbon atoms should be replaced by heteroatoms (with nitrogen preferred, but in some cases oxygen or other heteroatoms may be considered). Two types of holes that may lead to the formation of coordinative bonds are discussed in detail: tetrahedral holes for four such bonds and quasi-octahedral holes for six such bonds. In turn, when suitably arranged in a translationally symmetric manner, these holes may resemble open or closed pores in foams; when they are open, the “channels” may lead to interesting properties with regard to metallic conductivity or superconductivity. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
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  • 87
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 1081-1091 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Electrostatic and hydrophobic complementarities between chymotrypsin and its inhibitor, avian ovomucoid third domains, were evaluated for eight species, which have different amino acid sequences, using molecular electrostatic potential (MEP) and MEP correlation, and the enzyme-inhibitor interaction was analyzed. The changes in the electrostatic and hydrophobic complementarities caused by the amino acid replacements were reflected clearly in the calculated MEP correlation, and it explained the observed binding association constants correctly. The electrostatic complementarity due to arginine at P′3 strongly promotes the binding process of the inhibitor, while the hydrophobic complementarity in the P1 and P′2 positrons also affects the binding process. It was demonstrated that our method is an effective molecular modeling tool in drug design and protein engineering. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
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  • 88
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 1179-1187 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The interaction between solutes and simple solvents in dilute solutions is analyzed in a systematic way. Different theoretical methods to describe specific solute-solvent interactions and general solvation effects are presented. Finally, the importance of solvent-induced changes in solute properties is discussed through the use of mixed quantum mechanics/classical mechanics strategies. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
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  • 89
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 743-752 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Secular polynomials (SPs) have been constructed and studied for the adjacency matrices A(GaCh) and A(GbCh) corresponding to chemical graphs of alkanes in terms of atoms (GaCh) and in terms of bonds (GbCh). The three second-class Chebyshev polynomials Up(Q), Up - 1(Q), and Up - 2(Q), with respect to the variable Q proportional to the SP of an isolated CH2-like subgraph, have been shown to appear within both SPs P[A(GaCh)] and P[A(GbCh)] and to play the role of algebraic analogues of a (CH2)p-like subgraph. Common noncanonical algebraic expressions for both SPs reflecting the regular internal structure of alkanes have been constructed on this basis. Spectral properties of both graphs GaCh and GbCh have been shown to be determined by those of Up(Q), e.g., the band limits of spectra proved to be related to the orthogonality interval Q = [-1;1] for polynomials Up(Q). Since the adjacency matrices (AMs) A(GbCh), but not A(GaCh), are proportional to definite model Hamiltonian matrices, the obtained results serve to interpret the one-electron spectra of alkanes in terms of peculiarities of usual chemical structure. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
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  • 90
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 779-788 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A computational study of substituent effects on methane activation and elimination by high-valent zirconium complexes is reported. Substituent (Z) effects (in a structural, electronic, and enthalpic sense) are substantially less important for the imido (LnZr(DOUBLE BOND)NZ) and imidolike TS than the amido (LnM(SINGLE BOND)NHZ). For the microscopic reverse reaction, methane CH activation, it suggests that tailoring imido reactivity through electronic modification of nitrogen substituents will be difficult. Analysis of the earliest part of the reaction coordinate for methane elimination entails structural deformation of the Zr - amido to assume an appropriate geometry for elimination, which, in some cases, is directly reflected in substantially higher elimination barriers. Lower elimination barriers correlate with stronger agostic bonding, providing further support for the crucial importance of agostic bonding in facilitating alpha-elimination processes for high-valent transition-metal complexes. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
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  • 91
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 791-791 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 92
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 821-824 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: We present a technique to generate Cartesian Gaussian bases for electronic configuration and cross-section calculations on molecules. The technique is specially useful for pseudopotential work, when the bases cannot be tabulated because they depend on the specific choice of the pseudopotential. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
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  • 93
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 843-852 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Some features of the multipole expansion of the Coulomb potential V for a system of point charges are studied. It is shown that multipole expansion is convergent both locally in L2(R3) and weakly on some classes of functions. One-particle Hamiltonians Hn = H0 + Vn, where H0 is the kinetic energy operator and Vn is the n-th partial sum of the multipole expansion of V, are discussed, and the convergence of their eigenvalues to those of H = H0 + V with increasing n is proved. It is also shown that the discrete spectrum eigenfunctions of Hn converge to those of H both in L2(R3) (together with their first and second derivatives) and uniformly on R3. © 1996 John Wiley & Sons, Inc.
    Materialart: Digitale Medien
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  • 94
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 853-857 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Based on the charge density functional theory, a simple method is proposed to calculate the parallel electron correlation coefficient, correlation charge, and exchange correlation energy. In contrast to the result in the literature, our analysis reveals that the Fermi hole has its fine structure which is different from the model suggested in the literature. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
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  • 95
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 1143-1164 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: An approximate valence bond (AVB) method was parametrized at a microscopic level for proton transfer and hydroxyanion nucleophilic reactions in enzyme catalytic processes. The method was applied to describe hydrolytic activity of phospholipase A2. The AVB parametrization is based on density functional and conventional ab initio calculations calibrated with respect to experimental data in the gas phase. The method was used as a fast generator of the potential energy function in a quantum-classical molecular dynamics (QCMD) simulations describing atomic motions as well as propagation of the proton wave function in the enzyme active site. The protein environment surrounding the active site and solvent effects are included in the model via electrostatic interactions perturbing the original AVB Hamiltonian. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 17 Ill.
    Materialart: Digitale Medien
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  • 96
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 1133-1141 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: We present results of the first molecular dynamics study of a new rigidified 18-crown-6 derivative, recently synthesized by Li and Still. We refer to this new crown as s18c6, which contains a central 18-crown-6 core locked into a D3d configuration by the addition of six exocyclic saturated hydrocarbon rings, two of which also contain a single exocyclic heteroatom (X), peripheral to the central cation binding ring. X can be either a hemiacetal (X = oxygen) or hemithioacetal (X = sulfur). The enhanced rigidity and the exocyclic heteroatoms are thought to be involved in the novel cation binding properties of s18c6 in aqueous solutions; it is more ionophoric than 18c6, and it is selective for Na+ over K+ when X = oxygen but is selective for K+ over Na+ when X = sulfur. In the present communication, we report results for the X = oxygen isomer of s18c6. We use a hybrid quantum mechanical/molecular mechanical (QM/MM) approach to study the solvation properties of the uncomplexed crown in H2O. The QM/MM method described here is based on our previous QM/MM study of K+/18c6 which employs the semiempirical AM1 method for s18c6 and the SPC/E model for H2O. Both AM1 and HF/6-31 + G* optimized geometries give similar results for the gas-phase structure of s18c6. The ab initio results show that s186 has a slightly smaller cavity than 18c6 (5.681 vs. 5.802 Å, respectively) based on the average transannular oxygen-oxygen distances. A 100-ps equilibrium molecular dynamics simulation shows that the s18c6 core remains in a rigid D3d configuration. S18c6 avidly binds two solvent waters, one on either side of the macrocycle plane. The simulation average binding energy per bound water is - 14.8 kcal/mol, which is greater than our previously reported result of - 12.3 kcal/mol for H2O bound by 18c6. Both of the s18c6-bound waters maintain multiple hydrogen bonds to the oxygens of the macrocycle, and there is evidence for involvement of the exocyclic oxygens in this binding. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
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  • 97
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 58 (1996) 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 98
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 58 (1996), S. 193-202 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: We describe enhancements to the method of partial retention of diatomic differential overlap (PRDDO). The new method, denoted PRDDO/M, employs a basis set of not quite orthogonal atomic orbitals (NQOAOS) and utilizes sparse matrix techniques to greatly increase the computational efficiency for large molecules. Other modifications, including a complete reparametrization of the method against ab initio STO-3G calculations and implementation of integral screening/damping algorithms, are described. The method is an order of magnitude or more faster than are STO 3G single-point calculations using modern ab initio codes, with little loss in accuracy. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
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  • 99
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 58 (1996), S. 121-121 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: No Abstracts.
    Materialart: Digitale Medien
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  • 100
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 58 (1996), S. 203-216 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The electronic structure and bonding of UF6 and UF6- are studied within a relativistic framework using the MOLFDIR program package. A stronger bonding but more ionic molecule is found if one compares the relativistic with the nonrelativistic results. The first peak in the photoelectron spectrum of Karlsson et al. is assigned to the 12γ8u component of the 4t1u orbital, in agreement with other theoretical and experimental results. Good agreement is found between the experimental and theoretical 5f spectrum UF6-. Some properties, like the dissociation energy and electron affinity, are calculated and the necessity of a fully relativistic framework is shown. The Breit interaction has an effect on the core spinors and the spin-orbit splitting of these spinors but the influence on the valence spectrum is negligible. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
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