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  • Computational Chemistry and Molecular Modeling  (8,042)
  • 04. Solid Earth::04.04. Geology::04.04.03. Geomorphology
  • 04. Solid Earth::04.08. Volcanology::04.08.06. Volcano monitoring
  • Wiley-Blackwell  (8,047)
  • Istituto Nazionale di Geofisica e Vulcanologia  (11)
  • Società Geologica Italiana  (10)
  • American Institute of Physics (AIP)
  • Nature Publishing Group
Collection
Keywords
Publisher
Years
  • 1
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    Understanding seismogenic processes in the Southern Calabrian Arc: a geodynamic perspective (2017)
    Società Geologica Italiana
    Details
    Publication Date: 2017-12-11
    Description: For any scientist working in seismotectonics, the Calabrian Arc represents the most challenging area of Italy. Lying on top of a subduction zone, it is characterised by a complex geological structure largely inherited from the early stages of the collision between the Africa and Eurasia plates. The current and extremely vigorous seismogenic processes, although generated by a mechanism driven by the subduction, are no longer a direct consequence of plate convergence. About one fourth of the largest Italian earthquakes concentrates in a narrow strip of land (roughly 200x70 km) corresponding to the administrative region of Calabria. The present-day seismicity, both shallow and deep, provides little help in detecting the most insidious seismogenic structures, nor does the available record of GPS-detected strains. In addition to its fierce seismicity, the Calabrian Arc also experiences uplift at rates that are the largest in Italy, thus suggesting that active tectonic processes are faster here than elsewhere in the country. Calabrian earthquakes are strong yet inherently elusive, and even the largest of those that have occurred over the past two centuries do not appear to have caused unambiguous surface faulting. The identified active structures are not sufficient to explain in full the historical seismicity record, suggesting that some of the main seismogenic sources still lie unidentified, for instance in the offshore. As a result, the seismogenic processes of Calabria have been the object of a lively debate at least over the past three decades. In this work we propose to use the current geodynamic framework of the Calabrian Arc as a guidance to resolve the ambiguities that concern the identification of the presumed known seismogenic sources, and to identify those as yet totally unknown. Our proposed scheme is consistent with the location of the largest earthquakes, the recent evolution of the regions affected by seismogenic faulting, and the predictions of current evolutionary models of the crust overlying a W-dipping subduction zone.
    Description: Published
    Description: 365-388
    Description: 4IT. Banche dati
    Description: JCR Journal
    Description: open
    Keywords: Calabrian Arc ; Calabrian earthquakes ; Seismotectonics ; Seismogenic sources ; DISS database ; 04. Solid Earth::04.01. Earth Interior::04.01.02. Geological and geophysical evidences of deep processes ; 04. Solid Earth::04.04. Geology::04.04.01. Earthquake geology and paleoseismology ; 04. Solid Earth::04.04. Geology::04.04.03. Geomorphology ; 04. Solid Earth::04.07. Tectonophysics::04.07.06. Subduction related processes ; 04. Solid Earth::04.07. Tectonophysics::04.07.07. Tectonics
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Type: article
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  • 2
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    Evidence of a shallow magma intrusion beneath the NE Rift system of Mt. Etna during 2013 (2017)
    Wiley-Blackwell
    Details
    Publication Date: 2022-05-24
    Description: Continuous GPS (CGPS) data, collected at Mt. Etna between April 2012 and October 2013, clearly define inflation/deflation processes typically observed before/after an eruption onset. During the inflationary process from May to October 2013, a particular deformation pattern localised in the upper North Eastern sector of the volcano suggests that a magma intrusion had occurred a few km away from the axis of the summit craters, beneath the NE Rift system. This is the first time that this pattern has been recorded by CGPS data at Mt. Etna. We believe that this inflation process might have taken place periodically at Mt. Etna and might be associated with the intrusion of batches of magma that are separate from the main feeding system. We provide a model to explain this unusual behaviour and the eruptive regime of this rift zone, which is characterised by long periods of quiescence followed by often dangerous eruptions in which vents can open at low elevation and thus threaten the villages in this sector of the volcano.
    Description: Published
    Description: 356-363
    Description: 2V. Dinamiche di unrest e scenari pre-eruttivi
    Description: JCR Journal
    Description: restricted
    Keywords: Shallow intrusion beneath NE Rift system ; Mt. Etna volcano ; CGPS data ; 04. Solid Earth::04.08. Volcanology::04.08.06. Volcano monitoring
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 3
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    A novel approach to estimate the eruptive potential and probability in open conduit volcanoes (2016)
    Nature Publishing Group
    Details
    Publication Date: 2017-04-04
    Description: In open conduit volcanoes, volatile-rich magma continuously enters into the feeding system nevertheless the eruptive activity occurs intermittently. From a practical perspective, the continuous steady input of magma in the feeding system is not able to produce eruptive events alone, but rather surplus of magma inputs are required to trigger the eruptive activity. The greater the amount of surplus of magma within the feeding system, the higher is the eruptive probability.Despite this observation, eruptive potential evaluations are commonly based on the regular magma supply, and in eruptive probability evaluations, generally any magma input has the same weight. Conversely, herein we present a novel approach based on the quantification of surplus of magma progressively intruded in the feeding system. To quantify the surplus of magma, we suggest to process temporal series of measurable parameters linked to the magma supply. We successfully performed a practical application on Mt Etna using the soil CO2 flux recorded over ten years.
    Description: Published
    Description: 30471
    Description: 2V. Dinamiche di unrest e scenari pre-eruttivi
    Description: 5V. Sorveglianza vulcanica ed emergenze
    Description: JCR Journal
    Description: restricted
    Keywords: eruptive potential ; eruptive probability ; open conduit volcanoes ; Etna ; Soil CO2 flux ; 04. Solid Earth::04.08. Volcanology::04.08.99. General or miscellaneous ; 04. Solid Earth::04.08. Volcanology::04.08.01. Gases ; 04. Solid Earth::04.08. Volcanology::04.08.06. Volcano monitoring ; 05. General::05.08. Risk::05.08.01. Environmental risk
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 4
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    Use of Forward Looking InfraRed thermal cameras at active volcanoes (2015)
    Istituto Nazionale di Geofisica e Vulcanologia
    Details
    Publication Date: 2017-04-04
    Description: Nowadays, thermal imaging has become a common remote sensing tool for monitoring active volcanoes. The study of temperature variations within openconduit systems, at eruptive fissures, active vents, domes, lava lakes, lava fields and other volcanic features has proven fundamental to better understand volcanic system behaviour over the short and long terms (Harris and Stevenson, 1997; Oppenheimer and Yirgu, 2002; Calvari et al., 2004; Wadge et al., 2006). At INGV Catania Section, thermal imaging has been applied at Mt Etna, Stromboli, Vulcano and Panarea since 2001. The instruments used are thermal cameras manufactured by FLIR (Forward Looking InfraRed) and consist in uncooled bolometers that are sensitive within 7.5 and 13 μ wavelengths. Thermal cameras are based on the capability to detect radiation emitted by bodies according to Planck’s Law. In particular, the camera we used is a FLIR thermal camera A 40 M Ethernet with a focal plane array uncooled bolometer (320 x 240 pixels), and a spectral range between 7.5 and 13 micrometers (Figure 1.). It has a standard optics 24° with spatial resolution (IFOV, instantaneous field of view) of 1.3 mrad, a horizontal view of 24° and a vertical view of 18°. This camera has also been equipped with optional filter to measure temperature values up to 1500°C with the possibility of setting up different temperature ranges. The thermal camera can record and transfer in real time via wi-fi radiometric frames in JPG format of the observed eruptive activity according to some environmental parameters, such as external temperature, air humidity and emissivity and allows the vision of volcanic activity both day and night.Temperature range varies between 0 e 500° C and the emissivity value ε = 1. To correct the temperature of all pixels from the atmospheric attenuation effects, we considered atmospheric parameters, such as air temperature and air humidity, in addition to the introduction of the path length (400 m) in the camera software. In fact, the radiations detected by the FLIR thermal cameras, that work in the spectral band between 7.5 e 13 μm, are affected by the absorption factor from the water spectrum, which is predominant in this band; particularly at La Fossa crater where the water content in the fumaroles is higher than the other gas species. Because of the necessity to correct the radiometric data from the atmospheric factors in real-time, we installed a meteorological station able to interface with the camera to provide atmospheric parameters for the auto-calibration.
    Description: Published
    Description: 427 - 434
    Description: 5V. Sorveglianza vulcanica ed emergenze
    Description: open
    Keywords: thermal cameras and active volcanoes ; 04. Solid Earth::04.08. Volcanology::04.08.06. Volcano monitoring
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Type: book chapter
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  • 5
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    The seismic monitoring network of Mt. Vesuvius (2015)
    Istituto Nazionale di Geofisica e Vulcanologia
    Details
    Publication Date: 2017-04-04
    Description: Mt. Vesuvius (southern Italy) is one of the most hazardous volcanoes in the world. Its activity is currently characterized by moderate seismicity, with hypocenters located beneath the crater zone with depth rarely exceeding 5 km and magnitudes generally less than 3. The current configu- ration of the seismic monitoring network of Mt. Vesuvius consists of 18 seismic stations and 7 infrasound microphones. During the period 2006- 2010 a seismic array with 48 channels was also operative. The station distribution provides appropriate coverage of the area around the volcanic edifice. The current development of the network and its geometry, under conditions of low seismic noise, allows locating seismic events with M〈1. Remote instruments continuously transmit data to the main acquisition center in Naples. Data transmission is realized using different technological solutions based on UHF, Wi-Fi radio links, and TCP/IP client-server applications. Data are collected in the monitoring center of the Osservatorio Vesuviano (Italian National Institute of Geophysics and Volcanology, Naples section), which is equipped with systems for displaying and analyzing signals, using both real-time automatic and manual procedures. 24-hour surveillance allows to immediately communicate any significant anomaly to the Civil Protection authorities.
    Description: Published
    Description: S0450
    Description: 5V. Sorveglianza vulcanica ed emergenze
    Description: 1IT. Reti di monitoraggio e Osservazioni
    Description: JCR Journal
    Description: open
    Keywords: Vesuvius ; seismic network ; volcano monitoring ; network performance ; 04. Solid Earth::04.06. Seismology::04.06.06. Surveys, measurements, and monitoring ; 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)
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  • 6
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    Continuous SO2 flux measurements for Vulcano Island, Italy (2014)
    Istituto Nazionale di Geofisica e Vulcanologia
    Details
    Publication Date: 2021-06-07
    Description: The La Fossa cone of Vulcano Island (Aeolian Archipelago, Italy) is a closed conduit volcano. Today, Vulcano Island is characterized by sulfataric activity, with a large fumarolic field that is mainly located in the summit area. A scanning differential optical absorption spectroscopy instrument designed by the Optical Sensing Group of Chalmers University of Technology in Göteborg, Sweden, was installed in the framework of the European project "Network for Observation of Volcanic and Atmospheric Change", in March 2008. This study presents the first dataset of SO2 plume fluxes recorded for a closed volcanic system. Between 2008 and 2010, the SO2 fluxes recorded showed average values of 12 t.d—1 during the normal sulfataric activity of Vulcano Island, with one exceptional event of strong degassing that occurred between September and December, 2009, when the SO2 emissions reached up to 100 t.d—1.
    Description: Published
    Description: 301-308
    Description: 2V. Dinamiche di unrest e scenari pre-eruttivi
    Description: 4V. Vulcani e ambiente
    Description: 6A. Monitoraggio ambientale, sicurezza e territorio
    Description: JCR Journal
    Description: open
    Keywords: SO2 ; Differential optical absorption spectroscopy ; Vulcano Island ; Network for Observation of Volcanic and Atmospheric Change ; 01. Atmosphere::01.01. Atmosphere::01.01.07. Volcanic effects ; 04. Solid Earth::04.02. Exploration geophysics::04.02.05. Downhole, radioactivity, remote sensing, and other methods ; 04. Solid Earth::04.08. Volcanology::04.08.01. Gases ; 04. Solid Earth::04.08. Volcanology::04.08.06. Volcano monitoring ; 04. Solid Earth::04.08. Volcanology::04.08.08. Volcanic risk ; 05. General::05.02. Data dissemination::05.02.01. Geochemical data
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  • 7
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    Volcanic hot spot detection from optical multispectral remote sensing data using artificial neural networks (2014)
    Wiley-Blackwell
    Details
    Publication Date: 2017-04-04
    Description: This paper describes an application of artificial neural networks for the recognition of volcanic lava flow hot spots using remote sensing data. Satellite remote sensing is a very effective and safe way to monitor volcanic eruptions in order to safeguard the environment and the people affected by such natural hazards. Neural networks are an effective and well-established technique for the classification of satellite images. In addition, once well trained, they prove to be very fast in the application stage. In our study a back propagation neural network was used for the recognition of thermal anomalies affecting hot lava pixels. The network was trained using the three thermal channels of the Advanced Very High Resolution Radiometer (AVHRR) sensor as inputs and the corre- sponding values of heat flux, estimated using a two thermal component model, as reference outputs. As a case study the volcano Etna (Eastern Sicily, Italy) was chosen, and in particular the effusive eruption which took place during the month of 2006 July. The neural network was trained with a time-series of 15 images (12 nighttime images and 3 daytime images) and validated on three independent data sets of AVHRR images of the same eruption and on two relative to an eruption occurred the following month. While for both nighttime and daytime validation images the neural network identified the image pixels affected by hot lava with a 100 per cent success rate, for the daytime images also adjacent pixels were included, apparently not interested by lava flow. Despite these performance differences under different illumination conditions, the proposed method can be considered effective both in terms of classification accuracy and generalization capability. In particular our approach proved to be robust in the rejection of false positives, often corresponding to noisy or cloudy pixels, whose presence in multispectral images can often undermine the performance of traditional classification algorithms. Future work shall address application of the proposed method to data acquired with a high temporal resolution, such as those provided by the spinning enhanced visible and infrared imager sensor on board the Meteosat second generation geostationary satellite.
    Description: Published
    Description: 1525-1535
    Description: 5V. Sorveglianza vulcanica ed emergenze
    Description: JCR Journal
    Description: restricted
    Keywords: Image processing ; Neural networks ; fuzzy logic ; Remote sensing of volcanoes ; Hot-spot detection ; Mt. Etna ; 04. Solid Earth::04.08. Volcanology::04.08.06. Volcano monitoring
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 8
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    Ups and downs in western Crete (Hellenic subduction zone) (2014)
    Nature Publishing Group
    Details
    Publication Date: 2017-04-04
    Description: Studies of past sea-level markers are commonly used to unveil the tectonic history and seismic behavior of subduction zones. We present new evidence on vertical motions of the Hellenic subduction zone as resulting from a suite of Late Pleistocene - Holocene shorelines in western Crete (Greece). Shoreline ages obtained by AMS radiocarbon dating of seashells, together with the reappraisal of shoreline ages from previous works, testify a long-term uplift rate of 2.5-2.7 mm/y. This average value, however, includes periods in which the vertical motions vary significantly: 2.6-3.2 mm/y subsidence rate from 42 ka to 23 ka, followed by ~7.7 mm/y sustained uplift rate from 23 ka to present. The last ~5 ky shows a relatively slower uplift rate of 3.0-3.3 mm/y, yet slightly higher than the long-term average. A preliminary tectonic model attempts at explaining these up and down motions by across-strike partitioning of fault activity in the subduction zone.
    Description: Published
    Description: 5677
    Description: 2T. Tettonica attiva
    Description: JCR Journal
    Description: restricted
    Keywords: coastal geomorphology ; tectonic rates ; paleoshorelines ; subduction ; Crete ; 04. Solid Earth::04.04. Geology::04.04.03. Geomorphology ; 04. Solid Earth::04.07. Tectonophysics::04.07.07. Tectonics
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 9
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    Error analysis of subpixel lava temperature measurements using infrared remotely sensed data (2014)
    Wiley-Blackwell
    Details
    Publication Date: 2017-04-04
    Description: When remote sensing users are asked to define their requirements for a new sensor, the big question that always arises is: will the technical specifications meet the scientific requirements? Herein, we discuss quantitative relationships between instrumental spectral and radiometric characteristics and data exploitable for lava flow subpixel temperature analysis. This study was funded within the framework of ESA activities for the IR GMES (Global Monitoring for Environment and Security) element mission requirements in 2005. Subpixel temperature retrieval from satellite infrared data is a well-established method that is well documented in the remote sensing literature. However there is little attention paid to the error analysis on estimated parameters due to atmospheric correction and radiometric accuracy of the sensor. In this study, we suggest the best spectral bands combination to estimate subpixel temperature parameters. We also demonstrate that poor atmospheric corrections may vanish the effectiveness of the most radiometrically accurate instrument.
    Description: Published
    Description: 112-125
    Description: 3V. Dinamiche e scenari eruttivi
    Description: JCR Journal
    Description: restricted
    Keywords: Remote sensing, error analysis, IR sensors, sub-pixel temperature, Numerical solutions; Non-linear differential equations; Effusive volcanism; Eruption mechanisms and flow emplacement; Remote sensing of volcanoes; Volcano monitoring ; 04. Solid Earth::04.08. Volcanology::04.08.06. Volcano monitoring
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 10
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    Seismic activity and thermal regime of low temperature fumaroles at Mt. Vesuvius in 2004-2011: distinguishing among seismic, volcanic and hydrological signals (2013)
    Istituto Nazionale di Geofisica e Vulcanologia
    Details
    Publication Date: 2017-04-04
    Description: Seismological, soil temperature and hydrological data from Mt. Vesuvius are collected to characterize the present-day activity of the volcanic/hydrothermal system and to detect possible unrest-related phenomena. We present patterns of seismicity and soil temperature in the crater area during the period February 2004-December 2011. The temporal distribution of number and depth of Volcano-Tectonic earthquakes and the energy release are considered. Hourly data of soil temperature have been acquired since January 2004 in different locations along the rim and within the crater. The observed changes of temperature are studied to establish a temporal-based correlation with the volcanic activity and/or with external forcing, as variations of the regional and local stress field acting on the volcano or meteorological phenomena. The comparison between seismic activity and temperature data highlights significant variations possibly related to changes in fluid circulation in the hydrothermal system of the volcano. The common continuous observations start just before a very shallow earthquake occurred in August 2005, which was preceded by a thermal anomaly. This coincidence has been interpreted as related to fluid-driven rock fracturing, as observed in other volcanoes. For the successive temporal patterns, the seismicity rate and energy release are characterized by slight variations accompanied by changes in temperature. This evidence of reactivity of the fumarole thermal field to seismic strain can be used to discriminate between tectonic and volcanic signals at Mt. Vesuvius.
    Description: Published
    Description: S0441
    Description: 1.4. TTC - Sorveglianza sismologica delle aree vulcaniche attive
    Description: JCR Journal
    Description: open
    Keywords: Surveys, measurements and monitoring ; Seismicity ; Fumarolic thermal regime ; Multidisciplinary data comparison ; Rest state definition ; 04. Solid Earth::04.08. Volcanology::04.08.06. Volcano monitoring
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 11
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    Automatic analysis of seismic data by using Neural Networks: applications to Italian volcanoes (2013)
    Istituto Nazionale di Geofisica e Vulcanologia
    Details
    Publication Date: 2017-04-04
    Description: The availability of the new computing techniques allows to perform advanced analysis in near real time, improving the seismological monitoring systems, which can extract more significant information from the raw data in a really short time. However, the correct identification of the events remains a critical aspect for the reliability of near real time automatic analysis. We approach this problem by using Neural Networks (NN) for discriminating among the seismic signals recorded in the Neapolitan volcanic area (Vesuvius, Phlegraean Fields). The proposed neural techniques have been also applied to other sets of seismic data recorded in Stromboli volcano. The obtained results are very encouraging, giving 100% of correct classification for some transient signals recorded at Vesuvius and allowing the clustering of the large dataset of VLP events recorded at Stromboli volcano.
    Description: Published
    Description: 399-415
    Description: open
    Keywords: Neural Networks ; Italian volcanoes ; 04. Solid Earth::04.08. Volcanology::04.08.06. Volcano monitoring
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 12
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    Studio di fattibilità per il monitoraggio delle deformazioni del fondo marino tramite GPS su una meda elastica (Golfo di Pozzuoli – Campi Flegrei) (2013)
    Istituto Nazionale di Geofisica e Vulcanologia
    Details
    Publication Date: 2017-04-04
    Description: The continuous measurement of ground deformations is an important contribution to the monitoring of volcanic areas. When the volcano is totally or partially submerged, the traditional geodetic methods cannot be applied and the measures of seafloor deformation are extremely difficult and expensive. This paper describes the installation of a continuous GPS station on an elastic beacon. The measurements were conducted in the Campi Flegrei Caldera (Gulf of Pozzuoli, Naples), whose vertical displacements are related to the bradyseismic phenomenon. Experimental observations show that it’s possible to monitor vertical displacement of seafloor with a resolution of a few centimeters, also taking into account for measurement errors (due to weather and sea conditions acting on the elastic beacon). This non expensive technique is relevant at Campi Flegrei area, because it extends the ground deformation monitoring at sea, contributing to a better modeling of the deformation field.
    Description: Published
    Description: 1-18
    Description: 1.3. TTC - Sorveglianza geodetica delle aree vulcaniche attive
    Description: N/A or not JCR
    Description: open
    Keywords: GPS ; Campi Flegrei caldera ; monitoraggio ; deformazioni verticali fondale marino ; 04. Solid Earth::04.02. Exploration geophysics::04.02.07. Instruments and techniques ; 04. Solid Earth::04.03. Geodesy::04.03.07. Satellite geodesy ; 04. Solid Earth::04.08. Volcanology::04.08.06. Volcano monitoring
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  • 13
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    Geometry and modeling of an active offshore thrust-related fold system: the Amendolara Ridge, Ionian Sea, southern Italy (2012)
    Società Geologica Italiana
    Details
    Publication Date: 2017-04-04
    Description: On the Ionian Sea coast of southern Italy, spanning the transition from the Calabrian Arc to the Apennines, NE-directed motion of the thin-skinned frontal thrust belt of the Apennines toward the Apulian foreland reportedly ceased during the Early-Middle Pleistocene. The submarine extension of the frontal thrust belt is represented by the Amendolara ridge, which stretches for over 80 km to the SE beneath the Taranto Gulf. High-resolution marine geophysical data collected on the Amendolara ridge during the TEATIOCA_2011 cruise provided unequivocal constraints to assert active fault-related fold growth. Single-channel seismic (sparker) and acoustic CHIRP profiles, corroborated by multibeam mapping and shallow coring, form the novel dataset to constrain the near-bottom evolution. The new data were benchmarked to the crustal geometry by means of interpretation of existing multichannel seismic profiles.
    Description: Published
    Description: Arcavacata di Rende (CS)
    Description: 3.2. Tettonica attiva
    Description: open
    Keywords: Active fault-propagation folds ; Blind faults ; Seismogenic sources ; Jonian Sea ; 04. Solid Earth::04.04. Geology::04.04.01. Earthquake geology and paleoseismology ; 04. Solid Earth::04.04. Geology::04.04.03. Geomorphology ; 04. Solid Earth::04.04. Geology::04.04.04. Marine geology ; 04. Solid Earth::04.04. Geology::04.04.09. Structural geology ; 04. Solid Earth::04.04. Geology::04.04.10. Stratigraphy
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 14
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    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
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  • 15
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    A photographic dataset of the coseismic geological effects induced on the environment by the 2012 Emilia (Northern Italy) earthquake sequence (2012)
    Istituto Nazionale di Geofisica e Vulcanologia
    Details
    Publication Date: 2017-04-04
    Description: We present a collection of pictures of the coseismic secondary geological effects produced on the environment by the 2012 Emilia seismic sequence in northern Italy. The May-June 2012 sequence struck a broad area located in the Po Plain region, causing 26 deaths and hundreds of injured, 15.000 homeless, severe damage of historical centres and industrial areas, and an estimated economic toll of ~2 billion of euros. The sequence included two mainshocks (Figure 1): the first one, with ML 5.9, occurred on May 20 between Finale Emilia, S. Felice sul Panaro and S. Martino Spino; the second one, with ML 5.8, occurred 12 km southwest of the previous mainshock on May 29. Both the mainshocks occurred on about E-W trending, S dipping blind thrust faults; the whole aftershocks area extends in an E-W direction for more than 50 km and includes five ML≥5.0 events and more than 1800 ML〉1.5 events. Ground cracks and liquefactions were certainly the most relevant coseismic geological effects observed during the Emilia sequence. In particular, extensive liquefaction was observed over an area of ~1200 km2 following the May 20 and May 29 events. We collected all the coseismic geological evidence through field survey, helicopter and powered hang-glider trike survey, and reports from local people directly checked in the field. On the basis of their morphologic and structural characteristics the 1362 effects surveyed were grouped into three main categories: a) liquefactions related to overpressure of aquifers, occurring through several aligned vents forming coalescent flat cones (485 effects); b) liquefactions with huge amounts of liquefied sand and fine sand ejected from fractures tens of meters long (768); c) extensional fractures with small vertical throws, apparently organized in an en-echelon pattern, with no effects of liquefaction (109). The photographic dataset consists of 99 pictures of coseismic geological effects observed in 17 localities concentrated in the epicentral area. The pictures are sorted and presented by locality of observation; each photo reports several information such as the name of the site, the geographical coordinates and the type of effect observed. Figure 1 shows a map of the pictures sites along with the location of the two mainshocks; Figure 2 shows a detail of the distribution of the liquefactions in the area of S. Carlo. The complete description of the coseismic geological effects induced by the Emilia sequence, their relation with the aftershock area, the InSAR deformation area and the I〉6 EMS felt area, along with the description of the technologies used for data sourcing and processing are shown in Emergeo Working Group [2012a and 2012b].
    Description: Published
    Description: 1-70
    Description: 3.2. Tettonica attiva
    Description: N/A or not JCR
    Description: open
    Keywords: liquefaction features ; 2012 Emilia seismic sequence ; survey report ; EMERGEO ; 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::04.04.08. 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 ; 04. Solid Earth::04.04. Geology::04.04.11. Instruments and techniques
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 16
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    Morphometric analysis in the offshore of the southern Taranto Gulf: unveiling the structures controlling the Late Pleistocene-Holocene bathymetric evolution (2012)
    Società Geologica Italiana
    Details
    Publication Date: 2017-04-04
    Description: The present study is focused on a morphometric analysis of high resolution multibeam data (10m, 5m and, locally, 2m resolution), that were acquired during the oceanographic TEATIOCA 2011 campaign along a sector of the Ionian margin of northern Calabria. The integration of morphometric analysis with sparker and chirp data allowed to unveil basic but robust information about: 1. hierarchy of the fault systems controlling the bathymetric evolution; 2. the interplay between tectonic and erosional processes in sea-floor modeling; 3. uplift rates; 4. tilting processes.
    Description: Published
    Description: Arcavacata di Rende (CS)
    Description: 3.2. Tettonica attiva
    Description: open
    Keywords: fault modeling ; erosional marine terraces ; 04. Solid Earth::04.04. Geology::04.04.01. Earthquake geology and paleoseismology ; 04. Solid Earth::04.04. Geology::04.04.03. Geomorphology ; 04. Solid Earth::04.04. Geology::04.04.04. Marine geology
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Type: Extended abstract
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  • 17
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    Deformed Pleistocene marine terraces along the Ionian sea margin of southern Italy: Unveiling blind fault-related folds contribution to coastal uplift (2012)
    Società Geologica Italiana
    Details
    Publication Date: 2017-04-04
    Description: Morphotectonic analysis and fault numeric modeling of uplifted marine terraces along the southern half of the Taranto Gulf , between the Sibari and San Nicola plains (Fig. 1), allow us to place quantitative constraints on Middle Pleistocene-Holocene deformation in the Southern Apennines.
    Description: Published
    Description: Arcavacata di Rende (CS)
    Description: 3.2. Tettonica attiva
    Description: open
    Keywords: Marine terraces ; Regional uplift ; Fault propagation folds ; Fault modeling ; 04. Solid Earth::04.04. Geology::04.04.01. Earthquake geology and paleoseismology ; 04. Solid Earth::04.04. Geology::04.04.02. Geochronology ; 04. Solid Earth::04.04. Geology::04.04.03. Geomorphology ; 04. Solid Earth::04.04. Geology::04.04.09. Structural geology
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Type: Extended abstract
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  • 18
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    New insights on the Holocene marine transgression in the Bahía Camarones (Chubut, Argentina) (2012)
    Società Geologica Italiana
    Details
    Publication Date: 2022-06-10
    Description: The stratigraphic reconstruction of the northern sector of the Bahía Camarones (Chubut, Argentina) allowed to improve our understanding of the Holocene marine transgression in the area. The first phase of the maximum of the transgression, is interpreted as dominated by the high rate of eustatic rise of sea level until ca. 6-7 ka BP possibly associated to sedimentary starvation as suggested by fossil accumulation. After this first phase, the general trend indicates a progressive fall of the relative sea level after the Middle Holocene high stand as documented in other parts of south America Atlantic coast. Our data, coupled with the robust radiocarbon data set available for the area from literature, indicate three main local steps of coastal aggradation between ca. 6600 and 5400 yr BP (ca. 7000-5600 yr cal BP), ca. 3300 and 2000 yr BP (ca. 3100-1700 yr cal BP), and ca. 1300-500 yr BP (ca. 1000-300 yr cal BP). A significant age gap in coastal aggradation is present between ca. 5300 and 4400 yr BP (ca. 5600-4500 yr cal BP), and perhaps between ca 2000 and 1300 yr BP (ca. 1700-1000 yr cal BP). These can be linked to phases of local sea level fall and/or phases of sedimentary starvation and/or changes in drift transport which can have produced local coastal cannibalization. However, no conclusive data can be advanced. Data obtained from careful measurements of sea level markers represented by the top of marsh and fluvial terraces indicate lower values for the sea level estimation compared with the data set previously proposed for the area. This stigmatizes the fact that field-oriented works are still the priority in the Patagonia coast along with accurate age measurement, especially for obtaining the fundamental information we need for predicting the environmental impact, in these coastal areas, from accelerate sea level rise as effect of global warming.
    Description: Published
    Description: 19-31
    Description: 1.10. TTC - Telerilevamento
    Description: 3.7. Dinamica del clima e dell'oceano
    Description: JCR Journal
    Description: reserved
    Keywords: Relative sea level ; sea level markers ; Patagonia ; Holocene ; 03. Hydrosphere::03.01. General::03.01.06. Paleoceanography and paleoclimatology ; 04. Solid Earth::04.04. Geology::04.04.02. Geochronology ; 04. Solid Earth::04.04. Geology::04.04.03. Geomorphology
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  • 19
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    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)
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  • 20
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    Defining high-detail hazard maps by a cellular automata approach: application to Mount Etna (Italy) (2011)
    Istituto Nazionale di Geofisica e Vulcanologia
    Details
    Publication Date: 2017-04-04
    Description: The individuation of areas that are more likely to be affected by new events in volcanic regions is of fundamental relevance for the mitigation of the possible consequences, both in terms of loss of human life and material properties. Here, we describe a methodology for defining flexible high-detail lava-hazard maps and a technique for the validation of the results obtained. The methodology relies on: (i) an accurate analysis of the past behavior of the volcano; (ii) a new version of the SCIARA model for lava-flow simulation (based on the macroscopic cellular automata paradigm); and (iii) high-performance parallel computing for increasing computational efficiency. The new release of the SCIARA model introduces a Bingham-like rheology as part of the minimization algorithm of the differences for the determination of outflows from a generic cell, and an improved approach to lava cooling. The method is here applied to Mount Etna, the most active volcano in Europe, and applications to landuse planning and hazard mitigation are presented.
    Description: This study was sponsored by the Italian National Civil Defence Department and the Istituto Nazionale di Geofisica e Vulcanologia (INGV), project V3_6/09 "V3_6 – Etna".
    Description: Published
    Description: 568-578
    Description: 1.5. TTC - Sorveglianza dell'attività eruttiva dei vulcani
    Description: 3.5. Geologia e storia dei vulcani ed evoluzione dei magmi
    Description: 3.6. Fisica del vulcanismo
    Description: 4.3. TTC - Scenari di pericolosità vulcanica
    Description: JCR Journal
    Description: open
    Keywords: volcanic risk ; cellular automata ; Algorithms and implementation ; Statistical analysis ; Data processing ; 04. Solid Earth::04.01. Earth Interior::04.01.99. General or miscellaneous ; 04. Solid Earth::04.04. Geology::04.04.99. General or miscellaneous ; 04. Solid Earth::04.08. 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::04.08.07. Instruments and techniques ; 04. Solid Earth::04.08. Volcanology::04.08.08. Volcanic risk ; 05. General::05.01. Computational geophysics::05.01.99. General or miscellaneous ; 05. General::05.01. Computational geophysics::05.01.01. Data processing ; 05. General::05.01. Computational geophysics::05.01.02. Cellular automata, fuzzy logic, genetic alghoritms, neural networks ; 05. General::05.01. Computational geophysics::05.01.04. Statistical analysis ; 05. General::05.02. Data dissemination::05.02.99. General or miscellaneous ; 05. General::05.02. Data dissemination::05.02.03. Volcanic eruptions ; 05. General::05.08. Risk::05.08.99. General or miscellaneous
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  • 21
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    Unrest at Campi Flegrei Caldera (Southern Italy) during the last decade (2011)
    Società Geologica Italiana
    Details
    Publication Date: 2017-04-04
    Description: Campi Flegrei caldera is located just west of the city of Naples, within the central-southern sector of a large graben called Campania Plain. It is an active volcanic area marked by a quasicircular caldera depression, probably formed by a huge ignimbritic eruption occurred about 39000 years ago. This caldera was generated by collapses produced by strong explosive eruptions. The only eruption in historical times occurred in 1538building a spatter cone called Mt. Nuovo. Campi Flegrei area periodically experiences significant deformation episodes, with uplift phenomena reaching more than 3.5 m in 15 years (from 1970 to 1984), which caused during 1983-84 the temporary evacuation of about 40000 people from Pozzuoli town. The structural complexity of the Campi Flegrei area, together with the evidence of a strong interaction between magmatic chamber and shallow geothermal system, calls for a detailed characterization of the substructure and of the magma-water interaction processes. The Campi Flegrei caldera is characterized by high volcanic risk due to the explosivity of the eruptions and to the intense urbanization of the surrounding area, and has been the site of significant unrest for the past 2000 years (DE NATALE et alii, 2006). The caldera floor was raised to about 1.7 meters between 1968 and 1972; then a subsidence phase of about 0.2 m occurred between 1972 and 1975 followed by a stable period until 1981. Between 1982 and 1985 new uplift occurred and the caldera rose about 1.8 m, without eruptive phenomena...
    Description: Presidenza della Repubblica;Ministero dell'Ambiente e della Tutela del Territorio e del Mare;Regione Toscana;Regione Emilia Romagna;Dipartimento di Protezione Civile;ISPRA;Università di Pisa;Università di Siena;Comune di Pisa;Provincia di Pisa
    Description: Published
    Description: Pisa
    Description: 1.3. TTC - Sorveglianza geodetica delle aree vulcaniche attive
    Description: 4.3. TTC - Scenari di pericolosità vulcanica
    Description: open
    Keywords: Campi Flegrei Caldera ; CGPS data ; ground deformation and sources ; tide gauces data ; 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::04.08. Volcanology::04.08.06. Volcano monitoring
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 22
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    Structural analysis of the eruptive fissures at Mount Etna (Italy) (2011)
    Istituto Nazionale di Geofisica e Vulcanologia
    Details
    Publication Date: 2020-02-24
    Description: Mount Etna produces frequent eruptions from its summit craters and from fissures on its flanks. The flank fissures trend approximately radially to the summit, and are mainly concentrated in three rift zones that are located on the NE, S and W flanks. Many flank eruptions result from lateral magma transfer from the central conduit into fractures intersecting the flanks, although some eruptions are fed through newly formed conduits that are not directly linked to the central conduit. We analyzed the structural features of eruptions from 1900 to the present, one of the most active periods in the documented eruptive history of Etna, which comprised 35 summit and 33 flank events. Except for a small eruption on the W flank in 1974, all of the flank eruptions in this interval occurred on or near the NE and S rifts. Eruptions in the NE sector were generally shorter, but their fissure systems developed more rapidly and were longer than those in the S sector. In contrast, summit eruptions had longer mean durations, but generally lower effusion rates (excluding paroxysmal events characterized by very high effusion rates that lasted only a few hours). This database was examined considering the main parameters (frequency and strike) of the eruptive fissures that were active over the last ~2 ka. The distribution in time and space of summit and flank eruptions appears to be closely linked to the dynamics of the unstable E to S flank sector of Etna, which is undergoing periodic displacements induced by subvolcanic magma accumulation and gravitational pull. In this framework, magma accumulation below Etna exerts pressure against the unbuttressed E and S flanks, which have moved away from the rest of the volcano. This has caused an extension to the detachment zones, and has facilitated magma transfer from the central conduit into the flanks.
    Description: This work was sponsored by the Italian National Civil Defence Department and INGV (Istituto Nazionale di Geofisica e Vulcanologia), project V3-LAVA (RU01–Team 01C).
    Description: Published
    Description: 464-479
    Description: 1.5. TTC - Sorveglianza dell'attività eruttiva dei vulcani
    Description: 3.2. Tettonica attiva
    Description: 3.5. Geologia e storia dei vulcani ed evoluzione dei magmi
    Description: 3.6. Fisica del vulcanismo
    Description: 5.3. TTC - Banche dati vulcanologiche
    Description: JCR Journal
    Description: open
    Keywords: dike ; magmas ; tectonics ; structural geology ; 04. Solid Earth::04.01. Earth Interior::04.01.99. General or miscellaneous ; 04. Solid Earth::04.04. Geology::04.04.99. General or miscellaneous ; 04. Solid Earth::04.04. Geology::04.04.09. Structural geology ; 04. Solid Earth::04.07. Tectonophysics::04.07.99. General or miscellaneous ; 04. Solid Earth::04.07. Tectonophysics::04.07.05. 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::05.08. Risk::05.08.99. General or miscellaneous
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 23
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    Influence of inherited geometry and fault history on the seismogenic activity and potential of strike-slip fault systems in NW Slovenia: the case study of the Ravne Fault (2010)
    Società Geologica Italiana
    Details
    Publication Date: 2017-04-04
    Description: La zona di faglia Ravne è situata in un area di interazione fra due sistemi regionali di faglie con differente cinematica, entrambi collegati alla convergenza fra Adria e Eurasia: le faglie dinariche orientate NW-SE e le faglie del Sud-alpino orientate E-W. L’analisi di dati di geologia strutturale e di due sequenze sismiche recenti che hanno colpito l’area, ci permette di proporre un modello sismotettonico per la faglia di Ravne, che è stata interessata da diverse fasi tettoniche. La geometria originale e la storia evolutiva della zona di faglia svolgono un ruolo cruciale nella distribuzione recente dell’attività sismica e del potenziale sismogenetico dell’intera struttura. Infatti, la configurazione attuale della faglia Ravne, caratterizzata da fagliazione trascorrente su piani ad alto angolo a profondità crostali, è il risultato dell’iniziale geometria di un thrust orientato NW-SE e avente immersione verso NE, e della sua interazione con i piani di thrust diretti essenzialmente E-W. Partendo dai dati raccolti e tenendo in considerazione sia il quadro geodinamico che le relazioni empiriche, proponiamo tre possibili scenari con relativi potenziali sismogenetici per la possibile futura attività della faglia di Ravne.
    Description: Published
    Description: Udine
    Description: 3.2. Tettonica attiva
    Description: open
    Keywords: Ravne Fault ; Western Slovenia ; fault growth ; linkage processes ; 04. Solid Earth::04.04. Geology::04.04.01. Earthquake geology and paleoseismology ; 04. Solid Earth::04.04. Geology::04.04.03. Geomorphology ; 04. Solid Earth::04.04. Geology::04.04.09. Structural geology
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 24
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    Geometric and Kinematic modeling of the thrust fronts in the Montello-Cansiglio area from geologic and geodetic data (Eastern Southalpine Chain, NE Italy) (2010)
    Società Geologica Italiana
    Details
    Publication Date: 2022-04-29
    Description: Questo lavoro è dedicato allo studio delle geometrie e dei ratei di deformazione di breve e medio termine delle strutture compressive attive facenti parte dei fronti esterni della Catena Sudalpina, nel settore dell’anticlinale del Montello. Il metodo adottato utilizza informazioni derivate dall’analisi di una linea geodetica di primo ordine dell’IGM, combinate con osservazioni geofisiche, geologiche e geomorfologiche di superficie e di sottosuolo. La linea geodetica presa in esame mostra lungo alcuni suoi segmenti dei movimenti verticali relativi, positivi rispetto ai segmenti adiacenti (maggiori sollevamenti). Questi segnali geodetici, ottenuti dal confronto delle quote dei capisaldi misurate durante due distinte campagne separate da un intervallo di tempo di circa 50 anni, avvengono in corripondenza dell’attraversamento di faglie cieche e sono stati quindi interpretati come dovuti all’attività di queste strutture sepolte. Per l’interpretazione, è stata costruita una sezione geologica che segue la traccia della linea di livellazione, ed è stato quindi modelizzato il segnale geodetico adottando un metodo diretto. Nel modello, le geometrie di partenza delle faglie sono state prese dalla sezione geologica, e sono state poi modificate per riprodurre il segnale geodetico. Una volta fissate le geometrie delle faglie, gli uplift rate sono stati convertiti in slip e shortening rate e comparati con: 1- i ratei di medio e lungo termine derivati dalle osservazioni geologiche e geomorfologiche per evidenziare eventuali cambiamenti nel tempo; e 2- con i tassi di convergenza GPS per studiare la partizione delle deformazione tra i diversi fronti. Infine sono state usate relazioni analitiche ed empiriche per stimare la massima magnitudo e i tempi di ricorrenza dei potenziali futuri terremoti.
    Description: Published
    Description: Udine
    Description: 3.2. Tettonica attiva
    Description: open
    Keywords: Montello Anticline ; Eastern Southalpine Chain ; slip rates ; 04. Solid Earth::04.04. Geology::04.04.01. Earthquake geology and paleoseismology ; 04. Solid Earth::04.04. Geology::04.04.03. Geomorphology ; 04. Solid Earth::04.04. Geology::04.04.09. Structural geology ; 04. Solid Earth::04.06. Seismology::04.06.01. Earthquake faults: properties and evolution ; 04. Solid Earth::04.06. Seismology::04.06.06. Surveys, measurements, and monitoring
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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  • 25
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    Plio-Quaternary tectonic evolution of the Northern Apennines thrust fronts (Bologna-Ferrara section, Italy): seismotectonic implications. (2008)
    Società Geologica Italiana
    Details
    Publication Date: 2012-02-03
    Description: The outermost, NE-verging fronts of the Northern Apennines (Italy) are overlain by a thick syntectonic sedimentary wedge filling up the basin beneath the Po Plain. Due to fast sedimentation rates and comparatively low tectonic rates, the fronts are generally buried. Evidence for their activity includes scattered historical and instrumental earthquakes and drainage anomalies controlled by growing buried anticlines. The largest earthquakes, up to Mw 5.8, are associated with active compression with a GPS-documented shortening rate 〈1 mm/a. We used geological, structural and morphotectonic data to draw a N-S–striking section between Bologna and Ferrara, aimed at analyzing whether and how the deformation is partitioned among the frontal thrusts of the Northern Apennines and identifying the potential sources of damaging earthquakes. We pointed out active anticlines based on the correspondence among drainage anomalies, historical seismicity and buried ramps. We also analyzed the evolution of the Plio-Quaternary deformation by modeling in a sandbox the geometry, kinematics and growth patterns of the thrust fronts. Our results (i) confirm that some of the main Quaternary thrusts are still active and (ii) highlight the partitioning of deformation in the overlap zones. We remark that the extent and location of some of the active thrusts are compatible with the location and size of the main historical earthquakes and discuss the hypothesis that they may correspond to their causative seismogenic faults.
    Description: In press
    Description: 3.2. Tettonica attiva
    Description: JCR Journal
    Description: open
    Keywords: Fold-and-thrust belt ; active tectonics ; seismogenic sources ; Po Plain ; 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
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  • 26
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    Surface roughness of pyroclastic deposits at Mt. Etna by 3D laser scanning (2008)
    Istituto Nazionale di Geofisica e Vulcanologia
    Details
    Publication Date: 2019-11-04
    Description: The terrestrial 3D Laser Scanning technique has been applied to analyse the surface roughness of pyroclastic deposits on volcanic surfaces at Mt. Etna. This technique allowed the construction of high accuracy digital elevation models of small surfaces, about 1 m across. Sampled surfaces differ for percentage of coverage and for grain size of the pyroclastic deposits. The change in grain size distribution for the pyroclastic unconsolidated deposits affects the surface roughness. The roughness of the site where the finest pyroclastic deposits occur is mainly governed by large scale wavelength morphology (Hurst exponent H = 0.77 for lengths larger than 16 mm). The other sampled surfaces have self-affine characters with low (0.15) to intermediate (0.35 - 0.38) Hurst exponents for lengths higher than 10 – 22 mm. Here we show results of the analysis of the surface roughness of the pyroclastic deposits emplaced during the 2001 and 2002-2003 eruptions at Mt. Etna. Grain size and thickness of pyroclastic deposits mainly control the overall roughness of such as volcanic surface.
    Description: Published
    Description: 813-822
    Description: 1.5. TTC - Sorveglianza dell'attività eruttiva dei vulcani
    Description: 1.10. TTC - Telerilevamento
    Description: 3.5. Geologia e storia dei sistemi vulcanici
    Description: JCR Journal
    Description: open
    Keywords: surface roughness ; pyroclastic deposits ; Laser 3D ; Mount Etna ; 04. Solid Earth::04.04. Geology::04.04.99. General or miscellaneous ; 04. Solid Earth::04.04. Geology::04.04.03. Geomorphology ; 04. Solid Earth::04.04. Geology::04.04.10. Stratigraphy ; 04. Solid Earth::04.04. Geology::04.04.11. Instruments and techniques ; 04. Solid Earth::04.08. Volcanology::04.08.99. General or miscellaneous ; 04. Solid Earth::04.08. Volcanology::04.08.05. Volcanic rocks ; 04. Solid Earth::04.08. Volcanology::04.08.07. Instruments and techniques ; 05. General::05.02. Data dissemination::05.02.03. Volcanic eruptions
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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    La definizione delle geometrie sedimentarie sepolte attraverso l’interpretazione integrata di dati geologici, geomorfologici e geofisici nella piana di Bojano (Provincia di Campobasso) (2008)
    Società Geologica Italiana
    Details
    Publication Date: 2019-12-18
    Description: The Bojano plain corresponds to an elongated basin with Apennine direction, delimited by the Matese massif to SW and by the Sannio hills to NE. This area was studied utilizing geologic, geomorphologic and geophysical data, acquired mainly for microzoning of the Bojano town. Seismic reflection data reveal structural depressions nearby the centre of the town and two basins filled by recent fluvial-lacustrine deposits at the NW and SE sectors of the plain, respectively. Low angle tectonic structures correlate with the thrust of the Matese chain over the frontal more deformable sequences of the Sannio units, but any high angle active structure cutting the Matese thrusts at their eastern limit and in the first 1500 m has been imaged. The seismic sections have been complemented by H/V measurements of the seismic noise utilizing a seismological network installed for sites amplification analysis with a reference station and by an accurate study of the geomorphology of the area. Analyses of the morphogenetic processes contribute to the description of the evolution of the plain and of the depocentres, with depressions and structural highs or divides which strongly influenced the rivers action and the arrival of the alluvial cones.
    Description: Submitted
    Description: Sassari (Italy)
    Description: 3.2. Tettonica attiva
    Description: open
    Keywords: Appennino molisano ; Bojano ; geomorphology ; seismic reflection prospecting ; H/V spectral ratios analyses ; 04. Solid Earth::04.02. Exploration geophysics::04.02.06. Seismic methods ; 04. Solid Earth::04.02. Exploration geophysics::04.02.07. Instruments and techniques ; 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::04.06. Seismology::04.06.10. Instruments and techniques ; 04. Solid Earth::04.06. Seismology::04.06.11. Seismic risk ; 04. Solid Earth::04.07. Tectonophysics::04.07.07. Tectonics
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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    Electrical resistivity tomography investigations in the ufita Valley (southern Italy). (2008)
    Istituto Nazionale di Geofisica e Vulcanologia
    Details
    Publication Date: 2019-11-04
    Description: Several Electrical Resistivity Tomography (ERT) surveys have been carried out to study the subsurface structural and sedimentary settings of the upper Ufita River valley, and to evaluate their efficiency to distinguish the geological boundary between shallow Quaternary sedimentary deposits and clayey bedrock characterized by moderate resistivity contrast. Five shallow ERTs were carried out across a morphological scarp running at the foot of the northeastern slope of the valley. This valley shoulder is characterized by a set of triangular facets, that some authors associated to the presence of a SW-dipping normal fault. The geological studies allow us to interpret the shallow ERTs results obtaining a resistivity range for each Quaternary sedimentary deposit. The tomographies showed the geometrical relationships of alluvial and slope deposits, having a maximum thickness of 30-40 m, and the morphology of the bedrock. The resistivity range obtained for each sedimentary body has been used for calibrating the tomographic results of one 3560m-long deep ERT carried out across the deeper part of the intramountain depression with an investigation depth of about 170 m. The deep resistivity result highlighted the complex alluvial setting, characterized by alternating fine grained lacustrine deposits and coarser gravelly fluvial sediments.
    Description: This work was partially funded by INGV-DPC grant to P. Burrato and A. Siniscalchi (Project S2, Research Units 2.4 and 2.16, respectively).
    Description: Published
    Description: 213-223
    Description: 1.8. Osservazioni di geofisica ambientale
    Description: 3.2. Tettonica attiva
    Description: JCR Journal
    Description: open
    Keywords: shallow ERT ; deep ERT ; Ufita River valley ; southern Apennines ; 04. Solid Earth::04.02. Exploration geophysics::04.02.04. Magnetic and electrical methods ; 04. Solid Earth::04.04. Geology::04.04.01. Earthquake geology and paleoseismology ; 04. Solid Earth::04.04. Geology::04.04.03. Geomorphology
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
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    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.
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    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.
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    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.
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    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.
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    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.
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    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.
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    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.
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    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
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    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
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    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.
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    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.
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    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
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    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.
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    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.
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    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.
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    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.
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    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.
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    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 
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    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.
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    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 
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    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.
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    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 
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    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.
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    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 
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    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.
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    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 
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    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
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    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 
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    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.
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    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 
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    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.
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    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 
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    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.
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    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 
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    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
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    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 
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    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
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    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 
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    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.
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    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 
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    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.
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    Matrix elements for the modified Pöschl - Teller potential (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 43-51 
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    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.
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    The periodic table in flatland (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 53-61 
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    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.
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    Announcement (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 137-137 
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    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
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    URL: http://dx.doi.org/10.1002/qua.560570103
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    In memory of Jean-Louis Calais (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 1-2 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    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 
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    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.
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    Masthead (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996) 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    Announcement (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 139-139 
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    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
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    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 
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    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.
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    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 
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    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.
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    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 
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    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.
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    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 
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    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.
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    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 
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    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.
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    Investigation of some soluble lattice spin models (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 235-243 
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    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.
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    Masthead (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996) 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    URL: http://dx.doi.org/10.1002/qua.560570201
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    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 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    Announcement (1996)
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    International Journal of Quantum Chemistry 57 (1996), S. 263-263 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    URL: http://dx.doi.org/10.1002/qua.560570204
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    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.
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    Extremal electron pairsDedicated to Roy McWeeny. (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 235-248 
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    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.
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    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 
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    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.
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    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 
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    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.
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    Clifford algebra, symmetries, and vectors (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 359-372 
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    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.
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    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 
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    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.
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    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 
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    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.
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    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 
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    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.
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    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 
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    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.
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    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 
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    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.
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    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 
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    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.
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    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
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    Ring currents in aromatic hydrocarbons (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 609-616 
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    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.
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    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 
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    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.
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    Study of methanetriol decomposition mechanisms (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 649-655 
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    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.
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    Absorption maxima study of chromophores of indigoid dyes (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 681-687 
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    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.
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    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 
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    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
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    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 
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    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
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    URL: http://dx.doi.org/10.1002/qua.560600302
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    Virtual orbitals (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 793-801 
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    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.
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    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 
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    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.
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    The Wiener polynomial of a graph (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 959-969 
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    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.
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    Semiempirical Hamiltonians for spatially confined π-electron systems (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 971-981 
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    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.
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    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 
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    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.
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    Holes in diamond or carbon nitride lattices (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 1065-1068 
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    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.
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  • 98
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    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.
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  • 99
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    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.
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    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.
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