ALBERT

All Library Books, journals and Electronic Records Telegrafenberg

X
feed icon rss

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
Filter
  • Computational Chemistry and Molecular Modeling  (8,042)
  • 04. Solid Earth::04.04. Geology::04.04.09. Structural geology
  • Wiley-Blackwell  (8,048)
  • Geological Society of America  (10)
  • AGU  (6)
  • MDPI Publishing
  • Nature Publishing Group
Collection
Keywords
Publisher
Years
  • 1
    facet.materialart.
    Unknown
    Coseismic recrystallization during shallow earthquake slip (2015)
    Geological Society of America
    Details
    Publication Date: 2020-11-26
    Description: Solidified frictional melts, or pseudotachylytes, remain the only unambiguous indicator of seismic slip in the geological record. However, pseudotachylytes form at 〉5 km depth, and there are many rock types in which they do not form at all. We performed low- to high-velocity rock friction experiments designed to impose realistic coseismic slip pulses on calcite fault gouges, and report that localized dynamic recrystallization may be an easy-to-recognize microstructural indicator of seismic slip in shallow, otherwise brittle fault zones. Calcite gouges with starting grain size 〈250 μm were confined up to 26 MPa normal stress using a purpose-built sample holder. Slip velocities were between 0.01 and 3.4 m s−1, and total displacements between 1 and 4 m. At coseismic slip velocities ≥0.1 m s−1, the gouges were cut by reflective principal slip surfaces lined by polygonal grains 〈1 μm in size. The principal slip surfaces were flanked by 〈300 μm thick layers of dynamically recrystallized calcite (grain size 1–10 μm) containing well-defined shape- and crystallographic-preferred orientations. Dynamic recrystallization was accompanied by fault weakening and thermal decomposition of calcite to CO2 + CaO. The recrystallized calcite aggregates resemble those found along the principal slip surface of the Garam thrust, South Korea, exhumed from 〈5 km depth. We suggest that intense frictional heating along the experimental and natural principal slip surfaces resulted in localized dynamic recrystallization, a microstructure that may be diagnostic of seismic slip in the shallow crust.
    Description: Published
    Description: 63-66
    Description: 4T. Fisica dei terremoti e scenari cosismici
    Description: JCR Journal
    Description: reserved
    Keywords: Rock mechanics ; shallow earthquales ; 04. Solid Earth::04.01. Earth Interior::04.01.04. Mineral physics and properties of rocks ; 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::04.07.07. Tectonics
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Type: article
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    PAPER (OA)
  • 2
    facet.materialart.
    Unknown
    Mirror-like faults and power dissipation during earthquakes (2015)
    Geological Society of America
    Details
    Publication Date: 2021-05-17
    Description: Earthquakes occur along faults in response to plate tectonic movements, but paradoxically, are not widely recognized in the geological record, severely limiting our knowledge of earthquake physics and hampering accurate assessments of seismic hazard. Light-reflective (so-called mirror like) fault surfaces are widely observed geological features, especially in carbonate-bearing rocks of the shallow crust. Here we report on the occurrence of mirror-like fault surfaces cutting dolostone gouges in the Italian Alps. Using friction experiments, we demonstrate that the mirror-like surfaces develop only at seismic slip rates (∼1 m/s) and for applied normal stresses and sliding displacements consistent with those estimated on the natural faults. Under these experimental conditions, the frictional power density dissipated in the samples is comparable to that estimated for natural earthquakes (1–10 MW/m2). Our results indicate that mirror-like surfaces in dolostone gouges are a signature of seismic faulting, and can be used to estimate power dissipation during ancient earthquake ruptures.
    Description: Published
    Description: 1175-1178
    Description: 4T. Fisica dei terremoti e scenari cosismici
    Description: JCR Journal
    Description: reserved
    Keywords: Earthquakes ; Faults ; Carbonates ; Rock Mechanics ; 04. Solid Earth::04.01. Earth Interior::04.01.04. Mineral physics and properties of rocks ; 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::04.07. Tectonophysics::04.07.07. Tectonics
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Type: article
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    PAPER (OA)
  • 3
    facet.materialart.
    Unknown
    Dynamic feeder dyke systems in basaltic volcanoes: the exceptional example o fthe 1809 Etna eruption (Italy) (2015)
    Nature Publishing Group
    Details
    Publication Date: 2017-04-04
    Description: In this paper, we describe the 1809 eruption of Mt. Etna, Italy, which represents one historical rare case in which it is possible to observe details of the internal structure of the feeder system. This is possible thanks to the presence of two large pit craters located in the middle of the eruptive fracture field that allow studying a section of the shallow feeder system. Along the walls of one of these craters, we analysed well-exposed cross sections of the uppermost 15–20 m of the feeder system and related volcanic products. Here, we describe the structure, morphology and lithology of this portion of the 1809 feeder system, including the host rock which conditioned the propagation of the dyke, and compare the results with other recent eruptions. Finally, we propose the dynamic model of the magma behaviour inside a laterally-propagating feeder dyke, demonstrating how this dynamic triggered important changes in the eruptive style (from effusive/Strombolian to phreatomagmatic) during the same eruption. Our results are also useful for hazard assessment related to the development of flank eruptions, potentially the most hazardous type of eruption from basaltic volcanoes in densely urbanized areas, such as Mt. Etna.
    Description: Published
    Description: 1-11
    Description: 2T. Tettonica attiva
    Description: 2V. Dinamiche di unrest e scenari pre-eruttivi
    Description: 3V. Dinamiche e scenari eruttivi
    Description: 4V. Vulcani e ambiente
    Description: 6A. Monitoraggio ambientale, sicurezza e territorio
    Description: N/A or not JCR
    Description: open
    Keywords: feeder dyke ; basaltic volcanoes ; flank eruptions ; Etna ; volcanic hazards ; sill ; volcanic rift ; 04. Solid Earth::04.04. Geology::04.04.09. Structural geology ; 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::04.08.04. Thermodynamics ; 04. Solid Earth::04.08. Volcanology::04.08.05. Volcanic rocks ; 04. Solid Earth::04.08. Volcanology::04.08.08. Volcanic risk ; 05. General::05.02. Data dissemination::05.02.03. Volcanic eruptions
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Type: article
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    PAPER (OA)
  • 4
    facet.materialart.
    Unknown
    The seismogenic structure of the 2013–2014 Matese seismic sequence, Southern Italy: implication for the geometry of the Apennines active extensional belt (2015)
    Wiley-Blackwell
    Details
    Publication Date: 2017-04-04
    Description: Seismological, geological and geodetic data have been integrated to characterize the seismogenic structure of the late 2013-early 2014 moderate energy (maximum local magnitude MLmax = 4.9) seismic sequence that struck the interior of the Matese Massif, part of the Southern Apennines active extensional belt. The sequence, heralded by a ML = 2.7 foreshock, was characterized by two main shocks with ML = 4.9 and ML = 4.2, respectively, which occurred at a depth of ∼17–18 km. The sequence was confined in the 10–20 km depth range, significantly deeper than the 1997–1998 sequence which occurred few km away on the northeastern side of the massif above ∼15 km depth. The depth distribution of the 2013–14 sequence is almost continuous, albeit a deeper (16–19 km) and a shallower (11–15 km) group of events can be distinguished, the former including the main shocks and the foreshock. The epicentral distribution formed a ∼10 km long NNW–SSE trending alignment, which almost parallels the surface trace of late Pliocene–Quaternary southwest-dipping normal faults with a poor evidence of current geological and geodetic deformation. We built an upper crustal model profile for the eastern Matese massif through integration of geological data, oil exploration well logs and seismic tomographic images. Projection of hypocentres on the profile suggests that the seismogenic volume falls mostly within the crystalline crust and subordinately within the Mesozoic sedimentary cover of Apulia, the underthrust foreland of the Southern Apennines fold and thrust belt. Geological data and the regional macroseismic field of the sequence suggest that the southwest-dipping nodal plane of the main shocks represents the rupture surface that we refer to here as the Matese fault. The major lithological discontinuity between crystalline and sedimentary rocks of Apulia likely confined upward the rupture extent of the Matese fault. Repeated coseismic failure represented by the deeper group of events in the sequence, activated in a passive fashion the overlying ∼11–15 km deep section of the upper crustal normal faults. We consider the southwest-dipping Matese fault representative of a poorly known type of seismogenic structures in the Southern Apennines, where extensional seismogenesis and geodetic strain accumulation occur more frequently on NE-dipping, shallower-rooted faults. This is the case of the Boiano Basin fault located on the northern side of the massif, to which the 1997–1998 sequence is related. The close proximity of the two types of seismogenic faults at the Matese Massif is related to the complex crustal architecture generated by the Pliocene–early Pleistocene contractional and transpressional tectonics.
    Description: Published
    Description: 823-837
    Description: 2T. Tettonica attiva
    Description: JCR Journal
    Description: partially_open
    Keywords: Seismicity and tectonics ; Continental tectonics: extensional ; Crustal structure ; 04. Solid Earth::04.04. Geology::04.04.01. Earthquake geology and paleoseismology ; 04. Solid Earth::04.04. Geology::04.04.09. Structural geology ; 04. Solid Earth::04.06. Seismology::04.06.06. Surveys, measurements, and monitoring
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Type: article
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    PAPER (OA)
  • 5
    facet.materialart.
    Unknown
    The stress field in Europe: optimal orientations with confidence limits (2013)
    Wiley-Blackwell
    Details
    Publication Date: 2017-04-04
    Description: This article has been accepted for publication in Geophysical Journal International ©: The Authors 2003. Published by Oxford University Press on behalf of The Royal Astronomical Society. All rights reserved.
    Description: In this study, we modify and extend a data analysis technique to determine the stress orientations between data clusters by adding an additional constraint governing the probability algorithm. We apply this technique to produce a map of the maximum horizontal compressive stress (S_Hmax) orientations in the greater European region (including Europe, Turkey and Mediterranean Africa). Using the World Stress Map dataset release 2008, we obtain analytical probability distributions of the directional differences as a function of the angular distance, θ. We then multiply the probability distributions that are based on pre-averaged data within θ〈3° of the interpolation point and determine the maximum likelihood estimate of the S_Hmax orientation. At a given distance, the probability of obtaining a particular discrepancy decreases exponentially with discrepancy. By exploiting this feature observed in the World Stress Map release 2008 dataset, we increase the robustness of our S_Hmax determinations. For a reliable determination of the most likely S_Hmax orientation, we require that 90% confidence limits be less than ±60° and a minimum of three clusters, which is achieved for 57% of the study area, with small uncertainties of less than ±10° for 7% of the area. When the data density exceeds 0.8×10^-3 data/km2, our method provides a means of reproducing significant local patterns in the stress field. Several mountain ranges in the Mediterranean display 90° changes in the S_Hmax orientation from their crests (which often experience normal faulting) and their foothills (which often experience thrust faulting). This pattern constrains the tectonic stresses to a magnitude similar to that of the topographic stresses.
    Description: This work was supported by the DPC-INGV 2008-2010 S1 project, the EU-FP7 project “Seismic Hazard Harmonization in Europe” (SHARE; Grant agreement no. 226967), and project MIUR-FIRB "Abruzzo" (code: RBAP10ZC8K_003).
    Description: Published
    Description: 3.1. Fisica dei terremoti
    Description: 3.3. Geodinamica e struttura dell'interno della Terra
    Description: 4.2. TTC - Modelli per la stima della pericolosità sismica a scala nazionale
    Description: JCR Journal
    Description: partially_open
    Keywords: Neotectonics ; Seismicity and tectonics ; Fractures and faults ; Intra-plate processes ; Plate motions ; Dynamics: gravity and tectonics ; 04. Solid Earth::04.03. Geodesy::04.03.01. Crustal deformations ; 04. Solid Earth::04.04. Geology::04.04.09. Structural geology ; 04. Solid Earth::04.07. Tectonophysics::04.07.05. Stress ; 05. General::05.02. Data dissemination::05.02.99. General or miscellaneous
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Type: article
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    PAPER (OA)
  • 6
    facet.materialart.
    Unknown
    New kinematic constraints of the western Doruneh fault, north-eastern Iran, from interseismic deformation analysis (2013)
    Wiley-Blackwell
    Details
    Publication Date: 2017-04-04
    Description: We used the SBAS DInSAR analysis technique to estimate the interseismic deformation along the western part of the Doruneh fault system (DFS), northeastern Iran. We processed 90 ENVISAT images from four different frames from ascending and descending orbits. Three of the ground velocity maps show a significant interseismic signal. Using a simple dislocation approach we model 2-D velocity profiles concerning three InSAR data set relative to the western part of the DFS, obtaining a good fit to the observations. The resulting model indicates that a slip rate of ∼5mmyr−1 accumulates on the fault below 10 km depth, and that in its western sector the Doruneh fault is not purely strike-slip (left-lateral) as in its central part, but shows a significant thrust component. Based on published geological observations, and assuming that all interseismic deformation is recovered with a single event, we can estimate a characteristic recurrence interval between 630 and 1400 yr.
    Description: Published
    Description: 622-628
    Description: 1.10. TTC - Telerilevamento
    Description: 3.2. Tettonica attiva
    Description: JCR Journal
    Description: restricted
    Keywords: Image processing; Satellite geodesy; Seismic cycle; Radar interferometry; Seismicity and tectonics; Continental tectonics: strike-slip and transform. ; 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::04.04. Geology::04.04.09. Structural geology ; 04. Solid Earth::04.06. Seismology::04.06.03. Earthquake source and dynamics ; 04. Solid Earth::04.07. Tectonophysics::04.07.02. Geodynamics ; 04. Solid Earth::04.07. Tectonophysics::04.07.07. Tectonics
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Type: article
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    PAPER (OA)
  • 7
    facet.materialart.
    Unknown
    Modeling the interseismic deformation of a thrust system: seismogenic potential of the Southern Alps (2013)
    Wiley-Blackwell
    Details
    Publication Date: 2022-05-24
    Description: This article focuses on the Montello thrust system in the Eastern Southern Alps as a potential seismogenic source. This system is of particular interest because of its lack of historical seismicity. Nevertheless, the system is undergoing active deformation. We developed a finite-element model using visco-elasto-plastic rheology. The free parameters of the model (essentially, the locking status of the three thrusts included in the study), were constrained by matching the observed horizontal GPS and vertical levelling data. We show that the amount of interseismic fault locking, and thus the seismic potential, is not necessarily associated with the fastest-slipping faults. More specifically, the locked Bassano thrust has a greater seismic potential than the freely slipping Montello thrust. The findings suggest that faults with subtle evidence of Quaternary activity should be carefully considered when creating seismic hazard maps.
    Description: Published
    Description: 221-227
    Description: 3.2. Tettonica attiva
    Description: 3.3. Geodinamica e struttura dell'interno della Terra
    Description: JCR Journal
    Description: open
    Keywords: interseismic deformation ; Montello thrust ; Southern Alps ; 04. Solid Earth::04.04. Geology::04.04.01. Earthquake geology and paleoseismology ; 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
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Type: article
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    PAPER (OA)
  • 8
    facet.materialart.
    Unknown
    Active extension in Val d’Agri area, Southern Apennines, Italy: implications for the geometry of the seismogenic belt. (2012)
    Wiley-Blackwell
    Details
    Publication Date: 2020-02-24
    Description: 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.
    Description: Published
    Description: 591-609
    Description: 3.2. Tettonica attiva
    Description: JCR Journal
    Description: reserved
    Keywords: 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)
    Type: article
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    PAPER (OA)
  • 9
    facet.materialart.
    Unknown
    Introduction: The ANDRILL McMurdo Ice Shelf (MIS) and Southern McMurdo Sound (SMS) Drilling Projects (2012)
    Geological Society of America
    Details
    Publication Date: 2017-04-04
    Description: No Abstract
    Description: Published
    Description: 546-547
    Description: 2.3. TTC - Laboratori di chimica e fisica delle rocce
    Description: 3.5. Geologia e storia dei vulcani ed evoluzione dei magmi
    Description: 3.8. Geofisica per l'ambiente
    Description: JCR Journal
    Description: restricted
    Keywords: Stratigraphic Drilling ; McMurdo Ice Shelf ; Chronostratigraphy ; Neogene ; Tectonics ; Ice Sheet history ; 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::04.04.09. Structural geology ; 04. Solid Earth::04.04. Geology::04.04.10. Stratigraphy
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Type: article
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    PAPER (OA)
  • 10
    facet.materialart.
    Unknown
    Neogene deformation and granite emplacement in the metamorphic units of northern Apennines (Italy): Insights from mylonitic marbles in the Porto Azzurro pluton contact aureole (Elba Island) (2012)
    Geological Society of America
    Details
    Publication Date: 2017-04-04
    Description: In the northern Tyrrhenian Sea, late Miocene intrusions (Monte Capanne pluton and Porto Azzurro pluton) were emplaced at upper crustal levels (〈0.2 GPa) in the thrust systems of Elba Island. The emplacement of intrusive rocks is currently explained in the context of late Miocene extensional tectonics. New detailed structural data collected along a continuous natural cross section through the contact aureole of the Porto Azzurro pluton (eastern Elba) where strain localization has occurred within two west-dipping decameter-scale carbonate shear zones, namely the Calanchiole and Felciaio shear zones, are reported here. These shear zones, characterized by a lithological difference with calcite and dolomite marbles dominant in the Calanchiole and Felciaio shear zones, respectively, exhibit a similar rheological behavior. They represent two weakened layers in which west-dipping mylonitic foliation, sheath folds, boudinage structures, and upright folds developed within the contact aureole. Moreover, in correspondence with the Felciaio shear zone, the inversion of metamorphic facies occurs. Meso- and microstructural data give evidence that most of the deformation and displacement in the shear zones was coeval with contact metamorphism and developed under metamorphic conditions retrograde from pyroxene hornfels to hornblende-hornfels facies. Geometric and kinematic features indicate that both shear zones correspond to ductile thrusts, which led to internal stacking of the contact aureole. Therefore, at Elba Island, emplacement of intrusive rocks coeval with late Miocene crustal shortening gives a new perspective on relations between tectonics and magmatism in the northern Apennines.
    Description: Published
    Description: 470-490
    Description: 1.10. TTC - Telerilevamento
    Description: 3.3. Geodinamica e struttura dell'interno della Terra
    Description: JCR Journal
    Description: restricted
    Keywords: granite emplacement ; contact aureole ; deformation and metamorphism ; Neogene ; northern Apennines ; Elba Island ; 04. Solid Earth::04.04. Geology::04.04.09. Structural geology ; 04. Solid Earth::04.07. Tectonophysics::04.07.02. Geodynamics ; 04. Solid Earth::04.07. Tectonophysics::04.07.07. Tectonics
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Type: article
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    PAPER (OA)
  • 11
    facet.materialart.
    Unknown
    Insights from the Mw 6.3, 2009 L?Aquila earthquake (central Apennines) - Unveiling new seismogenic sources through their surface signatures: the adjacent San Pio Fault (2011)
    Wiley-Blackwell
    Details
    Publication Date: 2017-04-04
    Description: We analyzed a broad region around L’Aquila in search of seismogenic faults similar to that responsible for the 6 April 2009 earthquake (Mw 6.3). Having the lessons learned from this earthquake in mind, we focused on adjacent areas displaying similar morphotectonic, geological and structural evidence. The basin running from Barisciano to Civitaretenga-Navelli, notably located near the southeastern edge of the 2009 aftershock pattern, appears to be one of such areas. We collected morphotectonic and structural data indicating that this basin is underlain by a major active normal fault (San Pio Fault). All the observations are very much reminiscent of the morphotectonic, geological and structural setting of area struck by the L’Aquila earthquake, suggesting that the newly identified fault has the potential for a Mw 6.2-6.4 shock.
    Description: Published
    Description: Pages: 108–115
    Description: 3.2. Tettonica attiva
    Description: JCR Journal
    Description: partially_open
    Keywords: Seismotectonics ; Morphotectonics ; Active fault ; San Pio basin ; 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)
    Type: article
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    PAPER (OA)
  • 12
    facet.materialart.
    Unknown
    Monogenetic vent self-similar clustering in extending continental crust: Examples from the East African Rift System (2011)
    Geological Society of America
    Details
    Publication Date: 2017-04-04
    Description: The spatial clustering of fracture networks and vents in basaltic volcanic fields has been analyzed in three sectors of the East African Rift System, the classical example of an active continental rift. Fracture trace maps and monogenetic basaltic vents have been thus collected in the Afar Depression, in the Main Ethiopian Rift, and in the Virunga Belt (Western Rift). The mapped vents are generally younger than 2 Ma, and most are of Holocene age. All the analyzed fracture networks have self-similar clustering with fractal exponents (Df) varying in the 1.54−1.85 range. Also, vents show a self-similar clustering with fractal exponents (Dv) in the 1.17−1.50 range. For all the studied sectors, the relationship Df 〉 Dv has been observed. The fractal exponents for vents (Dv) of power-law distributions are computed in a range of lengths with a lower and an upper cutoff. The upper cutoff (Uco) for the fractal clustering of vents in the studied sectors of the East African Rift System are compared with the respective crust thickness derived by independent geophysical data. The computed Ucos for the studied sectors well match the crust thickness in the volcanic fields. A preliminary conceptual model to explain the relationships between the upper cutoffs of the fractal distribution of vents and the thickness of the crust in the volcanic fields is thus proposed in the light of the percolation theory.
    Description: Published
    Description: 1.10. TTC - Telerilevamento
    Description: 3.2. Tettonica attiva
    Description: 3.3. Geodinamica e struttura dell'interno della Terra
    Description: JCR Journal
    Description: reserved
    Keywords: crustal thickness ; basaltic volcanic fields ; vent distribution ; EASR ; 04. Solid Earth::04.04. Geology::04.04.09. Structural geology ; 04. Solid Earth::04.07. Tectonophysics::04.07.05. Stress ; 04. Solid Earth::04.07. Tectonophysics::04.07.07. Tectonics
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Type: article
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    PAPER (OA)
  • 13
    facet.materialart.
    Unknown
    Introduction: LASI III—Magma pulses and sheets in tabular intrusions (2011)
    Geological Society of America
    Details
    Publication Date: 2017-04-04
    Description: The origins of granites and intrusive rocks have been widely discussed for a couple of centuries, and the way volcanoes work and their magma forms have attracted scientists, naturalists, and laymen since the dawn of humankind. However, shallow igneous intrusions, representing the obvious link between the hidden kingdom of Pluto and the fiery realm of Vulcanus, have been partly overlooked, leading to some lack of communication between “plutonic” and “volcanic” researchers. An effort devoted to heal this breach has been contributed to by the establishment of the LASI conferences (named after laccolith and sill, the main types of shallow igneous intrusions).
    Description: Published
    Description: 161-162
    Description: 3.2. Tettonica attiva
    Description: 3.3. Geodinamica e struttura dell'interno della Terra
    Description: JCR Journal
    Description: reserved
    Keywords: upper crustal level intrusions ; emplacement of magma ; 04. Solid Earth::04.01. Earth Interior::04.01.05. Rheology ; 04. Solid Earth::04.04. Geology::04.04.09. Structural geology ; 04. Solid Earth::04.04. Geology::04.04.12. Fluid Geochemistry
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Type: article
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    PAPER (OA)
  • 14
    facet.materialart.
    Unknown
    Revised slip rates for the Alpine fault at Inchbonnie: Implications for plate boundary kinematics of South Island, New Zealand (2010)
    Geological Society of America
    Details
    Publication Date: 2017-04-04
    Description: The northeast-striking, dextral-reverse Alpine fault transitions into the Marlborough Fault System near Inchbonnie in the central South Island, New Zealand. New slip-rate estimates for the Alpine fault are presented following a reassessment of the geomorphology and age of displaced late Holocene alluvial surfaces of the Taramakau River at Inchbonnie. Progressive avulsion and abandonment of the Taramakau floodplain, aided by fault movements during the late Holocene, have preserved a left-stepping fault scarp that grows in height to the northeast. Surveyed dextral (22.5 ± 2 m) and vertical (4.8 ± 0.5 m) displacements across a left stepover in the fault across an alluvial surface are combined with a precise maximum age from a remnant tree stump (≥1590–1730 yr) to yield dextral, vertical, and reverse-slip rates of 13.6 ± 1.8, 2.9 ± 0.4, and 3.4 ± 0.6 mm/yr, respectively. These values are larger (dextral) and smaller (dip slip) than previous estimates for this site, but they refl ect advances in the local chronology of surfaces and represent improved time-averaged results over 1.7 k.y. A geological kinematic circuit constructed for the central South Island demonstrates that (1) 69%–89% of the Australian-Pacific plate motion is accommodated by the major faults (Alpine-Hope-Kakapo) in this transitional area, (2) the 50% drop in slip rate on the Alpine fault between Hokitika and Inchbonnie is taken up by the Hope and Kakapo faults at the southwestern edge of the Marlborough Fault System, and (3) the new slip rates are more compatible with contemporary models of strain partitioning presented from geodesy.
    Description: Published
    Description: 139-152
    Description: 3.2. Tettonica attiva
    Description: 4.2. TTC - Modelli per la stima della pericolosità sismica a scala nazionale
    Description: N/A or not JCR
    Description: reserved
    Keywords: Alpine fault ; plate boundary ; slip rate ; New Zealand ; 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 ; 04. Solid Earth::04.06. Seismology::04.06.01. Earthquake faults: properties and evolution ; 04. Solid Earth::04.07. Tectonophysics::04.07.02. Geodynamics ; 04. Solid Earth::04.07. Tectonophysics::04.07.04. Plate boundaries, motion, and tectonics ; 04. Solid Earth::04.07. Tectonophysics::04.07.07. Tectonics
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Type: article
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    PAPER (OA)
  • 15
    facet.materialart.
    Unknown
    Possible causes of arc development in the Apennines, central Italy (2010)
    Geological Society of America
    Details
    Publication Date: 2022-06-14
    Description: In central Italy, the geometry, kinematics, and tectonic evolution of the late Neogene Umbrian Arc, which is one of the main thrusts of the northern Apennines, have long been studied. Documented evidence for orogenic curvature includes vertical axis rotations along both limbs of the arc and a positive orocline test along the entire arc. The cause of the curvature is, however, still unexplained. In this work, we focus our attention on the southern portion of the Umbrian Arc, the so-called Olevano- Antrodoco thrust. We analyze, in particular, gravity and seismic-reflection data and consider available paleomagnetic, stratigraphic, structural, and topographic evidence from the central Apennines to infer spatial extent, attitude, and surface effects of a midcrustal anticlinorium imaged in the CROP-11 deep seismic profile. The anticlinorium has horizontal dimensions of ~50 by 30 km, and it is located right beneath the Olevano- Antrodoco thrust. Stratigraphic, structural, and topographic evidence suggests that the anticlinorium produced a surface uplift during its growth in early Pliocene times. We propose an evolutionary model in which, during late Neogene time, the Olevano- Antrodoco thrust developed in an out-of sequence fashion and underwent ~16° of clockwise rotation when the thrust ran into and was then raised and folded by the growing anticlinorium (late Messinian–early Pliocene time). This new model suggests a causal link between midcrustal folding and surficial orogenic curvature that is consistent with several available data sets from the northern and central Apennines; more evidence is, however, needed to fully test our hypothesis. Additionally, due to the occurrence of midcrustal basement-involved thrusts in other orogens, this model may be a viable mechanism for arc formation elsewhere.
    Description: Published
    Description: 1409-1420
    Description: 3.3. Geodinamica e struttura dell'interno della Terra
    Description: JCR Journal
    Description: reserved
    Keywords: oroclines ; Apennines ; fold and thrust belts ; gravity anomalies ; seismic reflection profiles ; 04. Solid Earth::04.02. Exploration geophysics::04.02.02. Gravity methods ; 04. Solid Earth::04.02. Exploration geophysics::04.02.06. Seismic methods ; 04. Solid Earth::04.03. Geodesy::04.03.04. Gravity anomalies ; 04. Solid Earth::04.04. Geology::04.04.09. Structural geology ; 04. Solid Earth::04.05. Geomagnetism::04.05.06. Paleomagnetism
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Type: article
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    PAPER (OA)
  • 16
    facet.materialart.
    Unknown
    Simultaneous magma and gas eruptions at three volcanoes in southern Italy: an earthquake trigger? (2008)
    Geological Society of America
    Details
    Publication Date: 2017-04-03
    Description: In September 2002, a series of tectonic earthquakes occurred north of Sicily, Italy, followed by three events of volcanic unrest within 150 km. On October 28, 2002, Mt. Etna erupted; on November 3, 2002, submarine degassing occurred near Panarea Island; and on December 28, 2002, Stromboli Island erupted. All of these events were considered unusual: the Mt. Etna NE-rift eruption was the largest in 55 yr, the Panarea degassing was one of the strongest ever detected there, and the Stromboli eruption, which produced a landslide and tsunami, was the largest effusive eruption in 17 yr. Here, we investigate the synchronous occurrence of these clustered unrest events, and develop a possible explanatory model. We compute short-term earthquake-induced dynamic strain changes and compare them to long-term tectonic effects. Results suggest that the earthquake-induced strain changes exceeded annual tectonic strains by at least an order of magnitude. This agitation occurred in seconds, and may have induced fluid and gas pressure migration within the already active hydrothermal and magmatic systems.
    Description: In press
    Description: 1.4. TTC - Sorveglianza sismologica delle aree vulcaniche attive
    Description: 1.5. TTC - Sorveglianza dell'attività eruttiva dei vulcani
    Description: 3.1. Fisica dei terremoti
    Description: 3.2. Tettonica attiva
    Description: 3.5. Geologia e storia dei sistemi vulcanici
    Description: 3.6. Fisica del vulcanismo
    Description: 4.2. TTC - Scenari e mappe di pericolosità sismica
    Description: 4.3. TTC - Scenari di pericolosità vulcanica
    Description: JCR Journal
    Description: open
    Keywords: earthquake trigger ; magma and gas eruptions ; 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::04.04. Geology::04.04.99. General or miscellaneous ; 04. Solid Earth::04.04. Geology::04.04.01. Earthquake geology and paleoseismology ; 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::04.06. Seismology::04.06.04. Ground motion ; 04. Solid Earth::04.06. Seismology::04.06.08. Volcano seismology ; 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::04.07.04. Plate boundaries, motion, and tectonics ; 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
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Type: article
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    PAPER (OA)
  • 17
    facet.materialart.
    Unknown
    Multidisciplinary study of flank instability phenomena at Stromboli volcano, Italy (2007)
    AGU
    Details
    Publication Date: 2017-04-04
    Description: This study concerns the unstable scarp named Sciara del Fuoco (SDF) at Stromboli volcano, merging geostructural observations, live-cam records in the visible and IR bands, analysis of vertical aerial photographs, and seismic records. These are used to assess morpho-structural changes between 2002 and 2004. The onset of the lava effusion on 28 December, 2002 preceded a gravitational collapse by two days, affecting a wide area of the SDF above and below sea level. We surmise that the collapse enhanced latent instability of the scarp. The 2002–2003 lava flows had a remarkable stabilizing effect on wide portions (〉50%) of the SDF, whilst erosive phenomena continued in the zone not covered by lava. This caused unrelenting regression of the upper landslide scarp toward the summit craters in the form of rockfalls and debris flows. If the crater conduit were involved in the sliding, then a change in eruptive behavior cannot be excluded.
    Description: Published
    Description: L09304
    Description: reserved
    Keywords: NONE ; 04. Solid Earth::04.02. Exploration geophysics::04.02.99. 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)
    Type: article
    Format: 3767834 bytes
    Format: application/pdf
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    PAPER (OA)
  • 18
    facet.materialart.
    Unknown
    Propagation of dikes at Vesuvio (Italy) and the effect of Mt. Somma (2007)
    AGU
    Details
    Publication Date: 2017-04-04
    Description: Dikes provide crucial information on how magma propagates within volcanoes. Somma-Vesuvio (Italy) consists of the active Vesuvio cone, partly bordered by the older Mt. Somma edifice. Historical chronicles on the fissure eruptions in 1694–1944 are matched with an analytical solution to define the propagation path of the related dikes and to study any control of the Mt. Somma relief. The fissures always consisted of the downslope migration of vents from an open summit conduit, indicating lateral propagation as the predominant mechanism for shallow dike emplacement. No fissure emplaced beyond Mt. Somma, suggesting that its buttressing hinders the propagation of the radial dikes. An analytical solution is defined to describe the mechanism of formation of the laterally propagating dikes and to evaluate the effect of topography. The application to Somma-Vesuvio suggests that, under ordinary excess magmatic pressures, the dikes should not propagate laterally at depths 〉240–480 m below the surface, as the increased lithostatic pressure requires magmatic pressures higher than average. This implies that, when the conduit is open, the lateral emplacement of dikes is expectable on the S, Wand E slopes. The lack of fissures N of Mt. Somma is explained by its buttressing, which hinders dike propagation. Citation: Acocella, V., M. Porreca, M. Neri, E. Massimi, and M. Mattei (2006), Propagation of dikes at Vesuvio (Italy) and the effect of Mt. Somma, Geophys. Res. Lett., 33, L08301, doi:10.1029/2005GL025590.
    Description: Published
    Description: L08301
    Description: reserved
    Keywords: NONE ; 01. Atmosphere::01.01. Atmosphere::01.01.03. Pollution ; 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)
    Type: article
    Format: 5097648 bytes
    Format: application/pdf
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    PAPER (OA)
  • 19
    facet.materialart.
    Unknown
    Fissure eruptions at Mount Vesuvius (Italy):insights on the shallow propagation of dikes at volcanoes (2007)
    Geological Society of America
    Details
    Publication Date: 2017-04-04
    Description: Fissure eruptions may provide important information on the shallow propagation of dikes at volcanoes. Somma-Vesuvius (Italy) consists of the active Vesuvius cone, bordered to the north by the remnants of the older Somma edifice. Historical chronicles are considered to define the development of the 37 fissure eruptions between A.D. 1631 and 1944. The 1631 fissure, which reopened the magmatic conduit, migrated upward and was the only one triggered by the subvertical propagation of a dike. The other 25 fissure eruptions migrated downward, when the conduit was open, through the lateral propagation of radial dikes. We suggest two scenarios for the development of the fissures. When the summit conduit is closed, the fissures are fed by vertically propagating dikes. When the summit conduit is open, the fissures are fed by laterally propagating dikes along the volcano slopes. Consistent behaviors are found at other composite volcanoes, suggesting a general application to our model, independent of the tectonic setting and composition of magma. At Vesuvius, the historical data set and our scenarios are used to predict the consequences of the emplacement of fissures after the opening of the conduit. The results suggest that, even though the probability of opening of vents within the inhabited south and west slopes is negligible, the possibility that these are reached by a lava flow remains significant.
    Description: Published
    Description: 673-676
    Description: reserved
    Keywords: fissures ; dike propagation ; conduit ; Vesuvius ; 04. Solid Earth::04.04. Geology::04.04.09. Structural geology ; 04. Solid Earth::04.07. Tectonophysics::04.07.02. Geodynamics ; 04. Solid Earth::04.07. Tectonophysics::04.07.05. Stress
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Type: article
    Format: 308433 bytes
    Format: application/pdf
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    PAPER (OA)
  • 20
    facet.materialart.
    Unknown
    Understanding shallow magma emplacement at volcanoes: orthogonal feeder dikes during the 2002-2003 Stromboli (Italy) eruption (2007)
    AGU
    Details
    Publication Date: 2017-04-04
    Description: Understanding how shallow magma is emplaced within volcanoes is crucial for hazard assessment. The 2002–2003 Stromboli eruption provides the opportunity to investigate shallow magma emplacement resulting from orthogonal feeder dikes and its possible effects. Stromboli erupted in 2002–2003, when effusive activity replaced Strombolian activity. On December 28, a NE-SW fissure propagated from the lava-filled northernmost summit crater. On December 29, a NW-SE fissure propagated north of the craters, feeding NW-SE aligned vents. On December 30, this area collapsed, reaching the sea and generating a tsunami. In mid February 2003, the NW-SE fissure became inactive, while the NE-SW effusive fissure continued until July. A model for shallow magma emplacement is proposed. The lateral propagation of a NE-SW dike from the northernmost crater was triggered. Below, a NW-SE dike, propagating from the magma-filled NE tip of the NE-SW elongated conduit, fed the NW-SE aligned vents. In February, the conduit periphery became solidified, freezing the NW-SE dike, and the transport of magma was limited to the central part, focusing its rise below the craters. This fed the NE-SW fissure until the supply decreased further (July), returning to the ordinary level sustaining Strombolian activity. Orthogonal dike emplacement followed the trajectories of the maximum (gravitational) stress s1, partly controlled by the irregular topography of the uppermost edifice. The emplacement of orthogonal dikes in a limited area is feasible at non-perfectly conical active volcanoes, where the maximum gravitational stress may show variations from a purely radial path.
    Description: Published
    Description: L17310
    Description: reserved
    Keywords: NONE ; 04. Solid Earth::04.04. Geology::04.04.09. Structural geology ; 04. Solid Earth::04.07. Tectonophysics::04.07.05. Stress ; 04. Solid Earth::04.07. Tectonophysics::04.07.07. Tectonics
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Type: article
    Format: 3375462 bytes
    Format: application/pdf
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    PAPER (OA)
  • 21
    facet.materialart.
    Unknown
    Volcanic tremor location during the 2004 Mount Etna lava effusion (2007)
    AGU
    Details
    Publication Date: 2017-04-03
    Description: A lava emission started at Mt. Etna, Italy, on 7 September, 2004. Neither earthquake seismicity heralded or accompanied the opening of the fracture field from which the lava poured out, nor volcanic tremor changed in amplitude and frequency content at the onset of the effusive activity. To highlight long-term changes, we propose a method for the location of the tremor source based on a 3D grid search, using the amplitude decay of the seismic signal, from January to November 2004. We find the centroid of the tremor source within a zone close to and partially overlapped with the summit craters (pre-effusive phase), which extended up to 2 km south of them (effusive phase). The depths are of between 1698 and 2387 m a.s.l. We hypothesize the lava effusion stemmed from a degassed magma body, although we find evidence of temporary magma overpressure conditions, such as those documented on 25 September.
    Description: Published
    Description: L09304
    Description: reserved
    Keywords: NONE ; 04. Solid Earth::04.02. Exploration geophysics::04.02.99. General or miscellaneous ; 04. Solid Earth::04.04. Geology::04.04.09. Structural geology ; 04. Solid Earth::04.06. Seismology::04.06.08. Volcano seismology
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Type: article
    Format: 1254005 bytes
    Format: application/pdf
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    PAPER (OA)
  • 22
    facet.materialart.
    Unknown
    High spatial resolution radon measurements reveal hidden active faults on Mt. Etna (2005)
    AGU
    Details
    Publication Date: 2017-04-04
    Description: Radon emissions are frequently monitored in volcanically and tectonically active areas in order to reveal changes in soil degassing, as radon acts a tracer for the more abundant CO2 degassing commonly observed in such areas. Between July 2002 and May 2003 a series of discrete measurements of radon concentrations in soil were made with high spatial resolution (∼5–100 m) in the Santa Venerina area on Mt. Etna. These measurements revealed well-defined linear anomalies that we interpret as being caused by active faults whose higher porosity than surrounding soils allows an increased CO2 flux, carrying radon from beneath. These faults were not visible at the surface and were therefore revealed at high spatial resolution by our radon survey. Our hypothesis that the positive anomalies are attributable to active faults was strengthened by the observation of concentrated damage along this geometry during the earthquakes that struck this area in late October 2003.
    Description: Published
    Description: 4
    Description: partially_open
    Keywords: Structural Geology: Role of fluids ; Structural Geology: Fractures and faults ; Structural Geology: Instruments and techniques ; Volcanology: Instruments and techniques ; 04. Solid Earth::04.04. Geology::04.04.09. Structural geology
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Type: article
    Format: 713186 bytes
    Format: 490 bytes
    Format: application/pdf
    Format: text/html
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    PAPER (OA)
  • 23
    facet.materialart.
    Unknown
    Paroxysmal summit activity at Mt. Etna (Italy) monitored through continuous soil radon measurements (2005)
    AGU
    Details
    Publication Date: 2017-04-04
    Description: Soil radon emissions have been proved as a useful tool for predicting earthquakes and volcanic eruptions and furthermore aided in determining the location of active faults. Continuous radon monitoring was carried out near Southeast Crater of Mt. Etna in September–November 1998, during a period of frequent eruptive episodes at that crater. Radon anomalies were detected when eruptive episodes and the accompanying volcanic tremor became increasingly intense: no anomalies in radon activity were observed during the first five, and weaker, eruptive episodes, whereas significant spikes in radon activity preceded the latter five episodes by ≥46 hours. This probably reflects increased gas leakage through fractures intersecting the shallow plumbing system, as gas pressure in the Southeast Crater conduit became higher with time. Radon monitoring thus might serve to better understand eruptive mechanisms and possible precursors, making further studies in this field a promising perspective.
    Description: Published
    Description: 1-4
    Description: partially_open
    Keywords: Seismology: Volcano seismology ; Structural Geology: Role of fluids ; Volcanology: Volcano monitoring ; Volcanology: Instruments and techniques ; 04. Solid Earth::04.04. Geology::04.04.09. Structural geology ; 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)
    Type: article
    Format: 490 bytes
    Format: 152534 bytes
    Format: text/html
    Format: application/pdf
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    PAPER (OA)
  • 24
    Electronic Resource
    Electronic Resource
    Noninteger principal quantum numbers increase the efficiency of Slater-type basis sets (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 1-11 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Roothaan-Hartree-Fock (RHF) calculations are carried out for the ground states of the atoms from helium to xenon using a minimal basis set of Slater-type functions whose principal quantum numbers are allowed to take variationally optimal noninteger values. The resulting energies are substantially superior to those obtained previously under the usual restriction that principal quantum numbers be positive integers. The energy lowering relative to the single-zeta wave functions of Clementi and co-workers ranges from 0.0066 Eh in He to 11.2 Eh in Xe. Our results are superior to those obtained by Höjer using a minimal basis set of unconventional binomially screened basis functions. Noninteger principal quantum numbers benefit d-orbitals the most; physically realistic negative d-orbital energies are obtained in all cases including those transition-metal atoms for which a conventional single-zeta STF basis leads to positive d-orbital energies. © 1997 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 25
    Electronic Resource
    Electronic Resource
    Ab initio study on the reaction of Sc+ + CH4 → Sc+(SINGLE BOND)CH2 + H2 (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 23-27 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An ab initio study on the reaction of the ground state (3D) and the excited state (1D) of Sc+ with methane was performed. Reaction channels on the singlet and triplet potential surface (PES) and the reaction mechanism are examined and discussed. Three regions of the potential surface was studied: the molecular complex, the C(SINGLE BOND)H insertion products, and the transition states for the reaction. Comparisons between singlet and triplet PESs show that the excited state (1D) of Sc+ has more reactivity with methane than does the ground state (3D) due to the spin quantum number conservation with the more stable insertion intermediate. © 1997 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 26
    Electronic Resource
    Electronic Resource
    Influence of hybridization displacement charge on the description of electrostatic potentials of molecules with multiple electrophilic sites (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 67-76 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The importance of the hybridization displacement charge (HDC) in describing molecular electrostatic potential (MEP) maps was demonstrated by studying six molecules; pyrazine N-oxide, para-nitropyridine, 5-nitropyrimidine, 3-nitropyridazine, N2, and N2O. It is shown that continuously distributed HDC-corrected Löwdin charges reproduce the MEP features of these molecules, most of which have competing electrophilic sites, in agreement with ab initio results. Further, it is found that for homonuclear diatomic molecules MEP minima can be located properly using HDC-corrected Löwdin (or HDC-corrected Mulliken) continuously distributed charges, but these features cannot be obtained using the conventional Löwdin (or Mulliken) charges. It was shown that the order of molecular electric field (MEF) values near the different electrophilic sites becomes changed when one moves away from the molecules. Thus, pyridine-type nitrogen atoms are the preferred binding sites close to the molecules, while at large distances, effects of oxygen atoms of the NO groups become dominant. © 1997 John Wiley & Sons, Inc.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 27
    Electronic Resource
    Electronic Resource
    Crystalline and local vibrations of paired bases in poly(dG)-poly(dC) interacting with the h-b-1 hydrogen bond (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 115-124 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Some types of atomic vibrations in a chain of the DNA type constructed of G-C pairs were studied. These are the atomic vibrations of the lateral groups of guanine and N(3)H(1)H(2) of cytosine connected by the hydrogen bond h-b-1 and the vibrations of the centers of masses of bases in the direction parallel to bonds h-b-i, i = 1-3. The vibrations mix partially due to the dependence of the energy of the bond h-b-1 on its length and split into two bands because of the interaction between neighboring base pairs. It was shown that the excitation of the bond h-b-1 results in the splitting off of the two local vibrations and in a small deformation of the chain in the vicinity of the pair with the localized hydrogen bond. The law of the dispersion of band vibrations, values of the split-off frequencies, and degree of poly(dG)-poly(dC) chain deformation were determined. © 1997 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 28
    Electronic Resource
    Electronic Resource
    Evaluation of screened nuclear attraction and electron repulsion molecular integrals over Gaussian basis functions (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 273-278 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Analytical solutions to the Yukawa-like screened Coulomb nuclear attraction and electron repulsion molecular basic integrals, as well as to the basic integrals required to compute the virial coefficient, over Gaussian basis functions, are derived and cast into a practical closed form, suitable to interface with modern codes for the calculation of molecular electronic structure. © 1997 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 29
    Electronic Resource
    Electronic Resource
    Photoelectron spectra of molecules. II. Carboxylic acids and their esters (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 303-314 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: He I photoelectron (PE) spectra of four carboxylic acids and five esters are measured. Semiempirical and ab initio quantum chemical calculations are used for the interpretation of the spectra. The complex approach which uses empirically established relationships (the dependence of valence electron ionization energies on proton affinities in the gas phase, on the core level ionization energies, and on the structure) was developed. © 1997 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 30
    Electronic Resource
    Electronic Resource
    Molecular orbital analysis of chemical carcinogens (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 323-328 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Simple molecular orbital calculations are employed in searching electronic parameters which may characterize the chemical carcinogens. Using frontier orbitals, the carcinogen-DNA bond formation is described as an electron transfer from the highest occupied molecular orbital (HOMO) of DNA to the lowest unoccupied molecular orbital (LUMO) of the carcinogen. Analysis of the DNA bases units shows that the electron donation occurs preferentially at the guanine site. The calculated low LUMO energy of several carcinogens indicate correctly the electrophilic character of these compounds. The difference between the carcinogen and the ultimate carcinogen is analyzed. Epoxides, free radicals, alkylating agents, and other metabolite forms are studied. A reasonable correlation is found between the LUMO energy and the carcinogenic function. © 1997 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 31
    Electronic Resource
    Electronic Resource
    Generalized relativistic effective core potential: Gaussian expansions of potentials and pseudospinors for atoms Hg through Rn (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 63 (1997), S. 1107-1122 
    Details
    ISSN: 0020-7608
    Keywords: relativistic pseudopotentials ; heavy atoms ; method of molecular calculation ; electronic structure ; Gaussian approximation ; Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Gaussian expansions of the generalized relativistic effective core potential (GRECP) components are reported for elements Hg through Rn. The accuracy of the analytical GRECPs is estimated by calculations of atomic transition energies with the numerical one-configurational wave functions in comparison with Dirac-Fock calculations. The results of the corresponding calculations with the RECPs of other groups are also given. An “averaged error” in the reproduction of the transition energies without the change of the occupation number of the 5d-shell is an order of magnitude smaller than that for the RECPs of other groups. As is demonstrated for the transitions with the change of the occupation number of the 5d-shell in mercury, the largest absolute error of the GRECP is only 1.5-2 times smaller than that of the energy-adjusted pseudopotential (PP) or the RECP of Ross et al. with the same space of explicitly treated electrons. However, the dispersion of these errors is 19⋅10-4 au for the energy-adjusted PP, 35⋅10-4 au for the RECP of Ross et al. and only 4⋅10-4 au for the GRECP. One-configurational spin-averaged calculations of the molecular properties for HgH and HgH+ are carried out and compared with the corresponding results of Häussermann et al.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 1107-1122, 1997
    Additional Material: 17 Tab.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 32
    Electronic Resource
    Electronic Resource
    Molecular dynamics simulation of the free surface of liquid formamide (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 63 (1997), S. 1123-1131 
    Details
    ISSN: 0020-7608
    Keywords: MD simulations ; liquid surface ; formamide ; molecular orientation ; molecular surface density ; Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Molecular dynamics simulations of liquid formamide(HCONH2) were carried out using the GROMOS software. The formamide molecule is represented by all of its atoms with all internal degrees of freedom. In contrast to other simulations dealing with bulk properties, this study focuses on the interface liquid-vacuum for the first time. We show that the molecular plane is tilted out of the surface, exposing the HCO group to the vacuum.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 1123-1131, 1997
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 33
    Electronic Resource
    Electronic Resource
    Theoretical study on Pd dimer and trimer interaction with the hydrogen molecule (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 29-45 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The H2 interaction with the Pd dimer and trimer were studied using multiconfigurational self-consistent field (MC-SCF) calculations with the relativistic effective core potential (RECP); the correlation energy correction was included in the extended multireference configuration interaction (MRCI), variational and perturbative to second order. Here, we considered the Pd2 first six states: 3Σ+u, 1Σ+g, 3Πg, 3Δxy, 1Σ+u, and 3Σ+g. For them, the four geometrical approaches included were the side-on H2 toward Pd2, for the hydrogen molecule in and out the Pd dimer plane; the perpendicular end-on H2 toward Pd2; and the perpendicular end-on Pd2 to H2. The Pd2 ground state is 3Σ+u, which only captures H2 in the C2v end-on approach, softly relaxing the H(SINGLE BOND)H bond. The closed-shell 1Σ+g captures the H2 molecule in all the approaches considered: The side-on approach of this state presents deep wells and relaxes the H(SINGLE BOND)H bond, and the end-on approach captures H2 with a relatively longer H(SINGLE BOND)H distance and also a deep well. The 3Πg state was the only one which did not capture H2. For the triangular Pd3 clusters, H2 was approached in the C2v symmetry in and out of the Pd3 plane. In the triangular case, H2 was absorbed in both spin states, with deep wells and relaxing the H(SINGLE BOND)H distance. The linear Pd3 singlet and triplet states capture outside of the Pd3 and break the H(SINGLE BOND)H bond. © 1997 John Wiley & Sons, Inc.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 34
    Electronic Resource
    Electronic Resource
    Total and partial decay widths in vibrational predissociation of the HeI2 van der Waals complex for lower initial vibrational excitations (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 89-96 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We presented a calculation of the total and partial decay widths of vibrational predissociation (VP) of the HeI2 molecule for low initial vibrational excitations from the lowest van der Waals (vdW) state with total angular momentum J = 0. A time-dependent golden rule wave-packet method was employed in our numerical calculations for the decay widths. The computed total decay widths, lifetimes, and rates of VP are in fairly good agreement with those extrapolated from the experimental data available. Predicted total decay widths as a function of initial vibrational levels exhibit a highly nonlinear behavior. These results demonstrate that a quantum mechanical decay mode for low vibrational excitation remains as well. The total propagation time needed in the time-dependent golden rule wave-packet calculations is much shorter than is the lifetime of the predissociation of HeI2. It is shown that the final-state interaction between the fragments is important for determining the final rotational-state distribution (partial decay width). We find that the major peak position in the final rotational-state distribution shifts to lower rotational energy levels with increase of the initial vibrational quantum number, which is evidently different from that for higher vibrational levels. This fact can be clearly explained by the dependence of the amount of kinetic energy released to the product degrees of freedom on the initial vibrational state. © 1997 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 35
    Electronic Resource
    Electronic Resource
    A very accurate grid method for the solution of Schrödinger equations: The helium ground state (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 63 (1997), S. 1065-1078 
    Details
    ISSN: 0020-7608
    Keywords: very precise eigenvalues ; very accurate grid method ; general solution for Schrödinger equations ; rapidly convergent treatment for helium eigenvalues ; superconvergence ; optimization of grids ; treatment of continuum ; Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An extension to the theory of Schrödinger equations has been made which enables the derivation of eigenvalues from a consideration of a very small part of geometric space. The concomitant unwanted continuum effects have been removed. The theory enables very convergent or “superconvergent” calculations. In the case of the helium ground state, E=-2.90372437703411987 Eh was obtained from 251 terms. The result is comparable to that from the largest variation calculations so far carried out reinforced by extrapolation techniques. The theory is extensible to atoms and molecules irrespectively of the number of electrons or nuclear centers. In these cases, the advantage of “superconvergent” calculations will be more pronounced than in the case of helium.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 1065-1078, 1997
    Additional Material: 9 Tab.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 36
    Electronic Resource
    Electronic Resource
    Resonances and antibound states in a Morse potential (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 239-244 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We calculate the resonant and antibound state energies for a Morse potential with a centrifugal barrier using Siegert boundary conditions. Starting with a complex wave number k (purely imaginary for bound and antibound states), we integrate numerically from the origin up to a matching point using Numerov's method. The inward integration is performed using the corresponding (first-order) Riccati equation. The complex eigenvalues are found by matching the two logarithmic derivatives. We find narrow shape resonances within the well, above the dissociation limit, and broad resonances above the centrifugal barrier. Antibound states are found even with J = 0. © 1997 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 37
    Electronic Resource
    Electronic Resource
    On the dynamics of a linear and a nonlinear quantum oscillator with randomly changing harmonic frequency (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 265-272 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Numerical experiments with a nonlinear (λχ4) oscillator which has its harmonic frequency changing randomly with time reveal certain interesting features of its dynamics of quantum evolution. When λ = 0, the level populations are seen to oscillate. But, as the nonlinear coupling is switched on (λ 〉 0), a threshold is reached at λ = λc when the evolution is seen to be characterized by an abrupt transition dominantly to the highest available state of the unperturbed (initial) oscillator. It is shown that this transition probability is maximized at a particular value of λ. The time threshold for this transition decreases with increasing nonlinear coupling strength. The numerically obtained structures of the underlying quantum-phase spaces of the linear and nonlinear random oscillators are examined. Possible use of these results in a problem of chemical origin is explored. © 1997 John Wiley & Sons, Inc.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 38
    Electronic Resource
    Electronic Resource
    Electronic structure of testosterone: A semiempirical and ab initio assessment (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 279-289 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Testosterone (17β-hydroxy-4-androsten-3-one) was studied by the semiempirical AM1 and PM3 and ab initio STO-3G*, 3-21G*, and 6-31G* methods. The goals were to compare those methods and to know the electronic structure of the hormone. Full geometry optimization was performed, and two crystal conformers (T1 and T2), and experimental dipole moment in solution were used for comparison. One conformer with a dipole moment similar to the solvated conditions was generated. Total energy, entalphies, dipole moments, charges, electrostatic potentials, and highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbital (LUMO) were calculated. Root-mean-square (RMS) index of the theoretical molecules against T1 and T2 showed best results with the 3-21G* and 6-31G* methods, while AM1 gave better energies than PM3. Dipole moments were directed toward the OH group and the botton face of the A ring. The frontier orbitals were located along the C4-C5 π bond, particularly the LUMO was split between C4 and C5, predicting the action of enzymes at C5 yielding to 5α and 5β-reduced androgens. Electrostatic potentials might be also of biological importance since they are coincidental with the dipole-moment orientation. Finally, it is interesting that the solvatedlike conformer, its properties, and the OH group laid between the same group of T1 and T2 and with a total energy between the crystals and the gas phase or in vacuo conditions. This results might also explain the biology of testosterone and use them to model the hormone-receptor interaction. © 1997 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 39
    Electronic Resource
    Electronic Resource
    A study of methanetetraol dehydration to carbonic acid (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 315-322 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Two alternative dehydration reactions C(OH)4 → (HO)2CO + H2O and C(OH)4 + H2O → (HO)2CO + 2H2O are studied by ab initio Becke3LYP/6-311 + G** and MP2/6-31G** methods. Calculated energy and geometry characteristics of intermediates and transition states predict a catalytic effect of one water molecule and the exothermism of the transformations. Relevant HF/6-311 + G**, HF/6-31G**, HF/6-31G, and HF/3-21G calculations were performed for comparison. © 1997 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 40
    Electronic Resource
    Electronic Resource
    Hydrogen-bonding effects, electrostatic potential, and the antitumor activity of flavone acetic acid and related compounds. III. Ab initio studies on the conformation space (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 97-113 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Restricted geometry optimizations at the ab initio SCF level with the 3-21G basis set were employed to investigate the conformation space of flavone acetic acid (FAA) and its related compounds. All the conformations are produced from a conformation which is, according to our previous work, probably the active conformation in terms of antitumor activity shown by these compounds. Detailed studies on FAA were carried out while only brief discussions are made on the analogs. The main results obtained are that (1) FAA is a very flexible molecule, e.g., with the energy barrier up to about 3 kcal mol-1 from the reference conformation, the important torsional angle τ1 can change from 27.0° to 117.0°, τ2 from -168.0° to 2.0°, and τ3 from -50.0° to 30.0°; (2) the hydrogen-bonding effect plays an important role in determining lower-energy conformations; (3) among all the FAA conformations considered, some are active and some are inactive; (4) it seems that the analogs will have similar behavior to FAA when the torsional angle τ3 is restricted to the values which are around the equilibrium values; and (5) the hypothesis put forward previously has been further developed in this work. Now, we postulate that efficient charge transfers will lower the energy and that proper charge transfers will activate the molecule. There are mainly two different types of charge transfer corresponding to two different types of conformation, which are specified in this article. © 1997 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 41
    Electronic Resource
    Electronic Resource
    Modeling properties of the HF dimer in argon clusters (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 55-65 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We compare geometry configurations, vibrational properties, and electronic structures of (HF)2 in a free state and inside argon atom shells Arn. For the first stage, molecular dynamics calculations for the (HF)2 · Ar62 heterocluster are performed with the help of model potentials HF(SINGLE BOND)HF, Ar(SINGLE BOND)Ar, and Ar(SINGLE BOND)HF. Then, ab initio quantum chemistry analysis is carried out for the smaller systems (HF)2 · Ar15 and (HF)2 · Ar6 when keeping the argon atoms closest to the trapped dimer. We conclude that the hydrogen-bonded complex (HF)2 gains some extra stability inside the argon shells, originating primarily from a decrease of intermolecular distance RFF. Electronic structure calculations are in accord with the changes in dynamical properties, namely, a noticeable increase in the vibrational frequency assigned to the F(SINGLE BOND)F stretching mode (+25 cm-1) and decrease in rms deviations for the corresponding coordinate δFF. In addition to these changes, the argon atoms of the nearest solvent shell donate a small fraction of electron charge which is spent for an increase of population of the antibonding orbital σ*Hf(SINGLE BOND)Ff of the free monomer unit and shift orbital energies primarily of the lone-pair fluorine species. These shifts are greater than the changes due to geometry alterations and the possible inaccuracies of the calculation scheme. © 1997 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 42
    Electronic Resource
    Electronic Resource
    Numerical solution for the ground-state energy of the anisotropic Heisenberg model (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 13-21 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An analysis of the anisotropic Heisenberg model is carried out by solving the Bethe ansatz solution of the model numerically as a function of the anisotropy parameter for finite N. A brief introduction to the limit of the infinite chain is presented. The energy for a few special limiting cases of the anisotropy parameter in the Hamiltonian are worked out. Numerical results for finite cycles as well as for the infinite chain are given. Comparison can then be made with the case of finite increasing N. © 1997 John Wiley & Sons, Inc.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 43
    Electronic Resource
    Electronic Resource
    Evaluation of a characteristic atomic radius by an ab initio method (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 47-53 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The MELD program is employed to evaluate the Slater average potential v(r) felt by an electron at the point r within an atom. The characteristic radius R of the atom is then defined by the classical turning point equation v(R) = -I, where I denotes the first ionization potential of the atom. The atomic radii defined in this way have a close correlation with the van der Waals atomic radii. © 1997 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 44
    Electronic Resource
    Electronic Resource
    Accurate nonrelativistic energies for 2Pe states of the Li isoelectronic series (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 77-88 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Highly accurate upper bounds for several 2Pe states of the Li isoelectronic series obtained by extensive Hylleraas-Cl calculations are given. The best value for the 22Pe state (1s2p2) of Li is -5.21373920 au. The evaluation of the occurring integrals is given explicitly. Additionally, we present some expectation values and isotope energies of the Li isoelectronic series. © 1997 John Wiley & Sons, Inc.
    Additional Material: 11 Tab.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 45
    Electronic Resource
    Electronic Resource
    Efficient evaluation of the algebrants of VB wave functions using the successive expansion method. I. Spin S = 0, ½ (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 245-259 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An efficient expansion method for the evaluation of VB matrix elements is introduced. The overlaps of VB wave functions of N electrons can be treated as algebrants, i.e., generalized determinants, of N × N matrices. An algebrant can be expanded with subalgebrants of lower orders in a successive way. By choosing Rumer spin bases and appropriately arranging the expansion, it is found that the number of unique subalgebrants involved in the expansion increases in a quite moderate way with N. In contrast to the traditional symmetric group approach, which explicitly utilizes all N! representation matrices, the new strategy incorporates the group theoretical factors in a simple way in the successive expansion. As only the unique subalgebrants are further expanded, the computational effort required by the new strategy scales in a very acceptable manner with the increasing number of electrons. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 62: 245-259, 1997
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 46
    Electronic Resource
    Electronic Resource
    Characters of two-row representations of the symmetric group (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 261-264 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Characters of irreducible representations (irreps) of the symmetric group corresponding to the two-row Young diagrams, i.e., describing transformation properties of N-electron eigenfunctions of the total spin operators, have been expressed as explicit functions of the number of electrons N and of the total spin quantum number S. The formulas are useful in various areas of theory of many-electron systems, particularly in designing algorithms for evaluation of spectral density moments. © 1997 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 47
    Electronic Resource
    Electronic Resource
    Computation of bond dissociation energy for sulfides and disulfides with ab initio and density functional theory methods (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 291-296 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The geometries and S-H, S-S, and S-C bond dissociation energies for hydrogen sulfide, hydrogen disulfide, methanethiol, dimethyl disulfide, and dimethyl disulfide were calculated with both ab initio (ROHF and MP2), hybrid (BHandH, BHandHLYP, Becke3LYP and Becke3P86), and nonlocal (BLYP and BP86) density functional theory (DFT) methods. In all studies the 6-31 + G(d) basis set is used. The computed results are compared to the experimentally obtained values, targeting the selection of a suitable ab initio or DFT method for the study of these systems. © 1997 John Wiley & Sons, Inc.
    Additional Material: 7 Tab.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 48
    Electronic Resource
    Electronic Resource
    Theoretical study on the pyrolysis mechanism and kinetics of β-hydroxyketones (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 297-302 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The mechanism and kinetics for the decomposition of β-hydroxypropaldehyde, primary and secondary β-hydroxyketones, were studied by using ab initio RHF/6-31G and RHF/6-31G* methods. The activation barriers of these reactions were refined to be 39.57, 40.10, and 36.80 kcal mol-1 at the MP2/ /RHF/6-31G* level, respectively. The calculated results show that each decomposition is a concerted process with hydrogen transferring and bond breaking via a six-membered cyclic transition state. The thermal rate constants of the decomposition of primary and secondary β-hydroxyketones were obtained by calculating microcanonical probability fluxes through each transition state. It is theoretically confirmed that methyl substitution at the hydroxyl carbon of β-hydroxyketones causes a small enhancement in rates. The theoretical investigations of the mechanism and the rate constants are in agreement with the experimental results. © 1997 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 49
    Electronic Resource
    Electronic Resource
    Power series with rational coefficients for two-electron atom energies (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 63 (1997), S. 1079-1089 
    Details
    ISSN: 0020-7608
    Keywords: large-order perturbation theory ; lie algebra ; three-body problem ; symbolic computations ; helium atom ; Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The method of o(4, 2) operator replacements is generalized. As a result, the series whose limiting values when the variable goes to  +∞ should correspond to the two-electron atom energies now have rational coefficients. This generalization allows one also to compute the series for the case of singlet S symmetry, a case which could not be considered in the previous original formulation of the method. Series with rational coefficients for the helium singlet and triplet S ground-state energy are calculated up to order 41 and 45, respectively. Moreover, symbolic computations also allow one to give the first few coefficients of these series for arbitrary values of the nuclear charge Z. Finally, a new method for analytic continuation to the limit  +∞ is presented for the energies of the helium singlet and triplet ground states.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 1079-1089, 1997
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 50
    Electronic Resource
    Electronic Resource
    A study of bond-cleavage and bond-formation processes in some simple metathesis reactions (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 63 (1997), S. 1099-1106 
    Details
    ISSN: 0020-7608
    Keywords: metathesis reactions ; bond order ; free valence ; minimum energy path ; nonsynchronization ; Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A few simple atom-transfer reactions (i.e., Ȧ+X-A→A-X+Ȧ) are studied by quantum mechanical ab initio methods. Emphasis is given to the detailed analysis of density matrices rather than to the energetics. Results reveal that during these reactions a small free valence always develops on the migrating atom at the transition state. The barriers in these reactions arise from the greater extent of bond cleavage in the reactant than that of bond formation in the transition state. Analysis of bond orders estimated from bond lengths using Pauling's relation also leads to the fact that the bond-cleavage process is more advanced than is the bond-formation process in these reactions.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 1099-1106, 1997
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 51
    Electronic Resource
    Electronic Resource
    Analytical formulas for the eigenvalues and eigenfunctions of a d-dimensional hydrogen atom with a potential defined by Gauss' law (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 7-15 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 52
    Electronic Resource
    Electronic Resource
    Structure of the optimized effective Kohn - Sham exchange potential and its gradient approximations (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 17-33 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 53
    Electronic Resource
    Electronic Resource
    Matrix elements for the modified Pöschl - Teller potential (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 43-51 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 54
    Electronic Resource
    Electronic Resource
    The periodic table in flatland (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 53-61 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 55
    Electronic Resource
    Electronic Resource
    Announcement (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 137-137 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560570103
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 56
    Electronic Resource
    Electronic Resource
    In memory of Jean-Louis Calais (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 1-2 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560570102
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 57
    Electronic Resource
    Electronic Resource
    Molecular polarization potential maps of the nucleic acid bases (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 123-135 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 58
    Electronic Resource
    Electronic Resource
    Masthead (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560570101
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 59
    Electronic Resource
    Electronic Resource
    Announcement (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 139-139 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560570104
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 60
    Electronic Resource
    Electronic Resource
    Integrals and derivatives for correlated Gaussian functions using matrix differential calculus (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 141-155 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 61
    Electronic Resource
    Electronic Resource
    Application of quadratic CI with singles, doubles, and triples (QCISDT): An attractive alternative to CCSDT (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 157-172 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 62
    Electronic Resource
    Electronic Resource
    Remarks on stopping power: Its connections with particle transport and with the electronic structure of matter (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 173-182 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 63
    Electronic Resource
    Electronic Resource
    Effect of the state of h-b-1 hydrogen bond on the character of some atom vibrations in guanine-cytosine pair of the DNA molecule (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 219-227 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 64
    Electronic Resource
    Electronic Resource
    Electric-field gradient calculations for atoms with axial symmetry (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 229-233 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 65
    Electronic Resource
    Electronic Resource
    Investigation of some soluble lattice spin models (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 235-243 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 66
    Electronic Resource
    Electronic Resource
    Masthead (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560570201
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 67
    Electronic Resource
    Electronic Resource
    Algebraic approach to simple quantum systems, Barry G. Adams, Springer-Verlag, Berlin, Heidelberg, 1994, 451 pp., 77 tables, 1 floppy disk. Softcover DM 68, ISBN 3-540-57801-3 (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 259-259 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560570202
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 68
    Electronic Resource
    Electronic Resource
    Announcement (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 263-263 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560570204
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 69
    Electronic Resource
    Electronic Resource
    Hartree-Fock difference approach to chemical valence: Three-electron indices in UHF approximation (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 377-389 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 70
    Electronic Resource
    Electronic Resource
    Extremal electron pairsDedicated to Roy McWeeny. (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 235-248 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 8 Tab.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 71
    Electronic Resource
    Electronic Resource
    On the equivalence between the microscopic frictional theory and transition-state theory (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 287-295 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 72
    Electronic Resource
    Electronic Resource
    Momentum and position space densities in many-electron systems (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 307-320 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 73
    Electronic Resource
    Electronic Resource
    Clifford algebra, symmetries, and vectors (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 359-372 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 74
    Electronic Resource
    Electronic Resource
    Chemical bonding in oxohalides of hypercoordinate nitrogen and phosphorus (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 393-400 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 75
    Electronic Resource
    Electronic Resource
    Differential photoionization cross section calculations for HI using the random-phase approximation with L2 basis functions (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 409-419 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 76
    Electronic Resource
    Electronic Resource
    Interatomic potential for the X1Σ+g state of Be2 (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 453-466 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 77
    Electronic Resource
    Electronic Resource
    MCSCF calculation of the frequency-dependent hyperpolarizability of the lithium atomDedicated to Roy McWeeny. (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 487-492 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 78
    Electronic Resource
    Electronic Resource
    Potential energy surfaces of pseudoaromatic molecules: An MMVB and CASSCF study of pentalene (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 505-512 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 79
    Electronic Resource
    Electronic Resource
    Momentum-space electron densities - localized orbitals in hydrocarbons, boranes, and transition metal complexes (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 579-592 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 13 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 80
    Electronic Resource
    Electronic Resource
    Masthead (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560600101
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 81
    Electronic Resource
    Electronic Resource
    Ring currents in aromatic hydrocarbons (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 609-616 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 82
    Electronic Resource
    Electronic Resource
    Applications of the group-function theory to the field of materials science (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 617-634 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 83
    Electronic Resource
    Electronic Resource
    Study of methanetriol decomposition mechanisms (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 649-655 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 84
    Electronic Resource
    Electronic Resource
    Absorption maxima study of chromophores of indigoid dyes (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 681-687 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 85
    Electronic Resource
    Electronic Resource
    Statistical mechanics and therniodynamics, Claude Garrod, Oxford University Press, New York, 1995, 622 pp, one 3.25 in. diskette. Hardcover, ISBN 0-19-508523-X (IBM software), ISBN 0-19-509775-0 (Macintosh software) (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 711-711 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560600203
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 86
    Electronic Resource
    Electronic Resource
    Frontiers of chemical dynamics, edited by E. Yurtsever, Kluwer Academic Publishers, 1995, 406 pp. Hardcover, $1 87.00, ISBN 0-7923-3664-X (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 789-789 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560600302
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 87
    Electronic Resource
    Electronic Resource
    Virtual orbitals (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 793-801 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 88
    Electronic Resource
    Electronic Resource
    Factorization of interaction graphs with n-fold symmetry: Some applications in PPP calculation and molecular vibrational analysis (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 825-832 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 89
    Electronic Resource
    Electronic Resource
    The Wiener polynomial of a graph (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 959-969 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 90
    Electronic Resource
    Electronic Resource
    Semiempirical Hamiltonians for spatially confined π-electron systems (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 971-981 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 91
    Electronic Resource
    Electronic Resource
    Post-Hartree-Fock and DFT level studies on the Cl2CO … Cl2 complex: Accurate molecular parameters, harmonic vibrational frequencies, and interaction energiesPresented at the 1995 Sanibel Symposium. (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 1007-1013 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 92
    Electronic Resource
    Electronic Resource
    Holes in diamond or carbon nitride lattices (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 1065-1068 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 93
    Electronic Resource
    Electronic Resource
    Analysis of electrostatic and hydrophobic complementarities between chymotrypsin and avian ovomucoid third domains using molecular electrostatic potential: Effect of residue replacements (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 1081-1091 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 94
    Electronic Resource
    Electronic Resource
    Theoretical representation of solvation in biochemical systems: From discrete solute-solvent interactions to bulk solvation (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 1179-1187 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 95
    Electronic Resource
    Electronic Resource
    Secular polynomials for chemical graphs of alkanes in terms of atoms and bonds and their spectral properties (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 743-752 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 96
    Electronic Resource
    Electronic Resource
    Substituent effects on methane activation and elimination by high-valent Zr complexes (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 779-788 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 97
    Electronic Resource
    Electronic Resource
    Quantum mechanical electronic structure calculations with chemical accuracy, edited by S. R. Langhofl, Kluwer Academic Publishers, Dordrecht, 1995, 447 pp., $208, ISBN 0-7923-3264-4 (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 791-791 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560600303
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 98
    Electronic Resource
    Electronic Resource
    Note on the generation of Gaussian bases for pseudopotential calculations (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 821-824 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 99
    Electronic Resource
    Electronic Resource
    On the use of multipole expansion of the Coulomb potential in quantum chemistry (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 843-852 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 100
    Electronic Resource
    Electronic Resource
    Parallel electron correlation effect and Fermi hole structure (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 853-857 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...