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  • Extended basis sets  (2)
  • 04. Solid Earth::04.08. Volcanology::04.08.05. Volcanic rocks  (1)
  • Springer  (3)
  • 1
    Electronic Resource
    Electronic Resource
    Ab initio MP2 study of the HF ... ClF complex using various extended basis sets and bond functions (1996)
    Springer
    Theoretical chemistry accounts 93 (1996), S. 333-342 
    Details
    ISSN: 1432-2234
    Keywords: van der Waals complex ; Transition states ; Extended basis sets ; Bond functions ; Electronic correlation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The stationary points on the intermolecular potential energy surface (PES) for the HF ... ClF complex have been investigated at the second-order Møller-Plesset perturbation theory (MP2) level using various extended bais sets, including diffuse functions, and also bond functions. The last ones were placed at different intermolecular positions, for distinct stationary points. The basis set superposition errors (BSSE) were accounted for using the counterpoise method. Besides the anti-H-bonded and H-bonded minimum energy structures, four transition state structures were also located on the PES. It was shown that higher polarization functions are required for the description of the anti H-bonded isomer and diffuse functions had to be included for the H-bonded isomer. The bond functions are able to replace thef (Cl, F) andd(H) polarization functions at a lower computational cost. However, for the H-bonded isomer intramolecular electron correlation also plays an important role. So we have to use diffuse nucleus centered polarization functions for an adequate description of intermolecular and intramolecular correlation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01129214
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Ab initio MP2 study of the HF …ClF complex using various extended basis sets and bond functions (1996)
    Springer
    Theoretica chimica acta 93 (1996), S. 333-342 
    Details
    ISSN: 0040-5744
    Keywords: Key words: van der Waals complex ; Transition states ; Extended basis sets ; Bond functions ; Electronic correlation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary.  The stationary points on the intermolecular potential energy surface (PES) for the HF…ClF complex have been investigated at the second-order Møller–Plesset perturbation theory (MP2) level using various extended bais sets, including diffuse functions, and also bond functions. The last ones were placed at different intermolecular positions, for distinct stationary points. The basis set superposition errors (BSSE) were accounted for using the counterpoise method. Besides the anti-H-bonded and H-bonded minimum energy structures, four transition state structures were also located on the PES. It was shown that higher polarization functions are required for the description of the anti H-bonded isomer and diffuse functions had to be included for the H-bonded isomer. The bond functions are able to replace the f (Cl, F) and d(H) polarization functions at a lower computational cost. However, for the H-bonded isomer intramolecular electron correlation also plays an important role. So we have to use diffuse nucleus centered polarization functions for an adequate description of intermolecular and intramolecular correlation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01129214
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    Paper (German National Licenses)
    Fulltext
  • 3
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    Unknown
    A paleoclimate record with tephrochronological age control for the last glacial-interglacial cycle from Lake Ohrid, Albania and Macedonia (2011)
    Springer
    Details
    Publication Date: 2017-04-04
    Description: Lake Ohrid is probably of Pliocene age, and the oldest extant lake in Europe. In this study climatic and environmental changes during the last glacial-interglacial cycle are reconstructed using lithological, sedimentological, geochemical and physical proxy analysis of a 15-m-long sediment succession from Lake Ohrid. A chronological framework is derived from tephrochronology and radiocarbon dating, which yields a basal age of ca. 136 ka. The succession is not continuous, however, with a hiatus between ca. 97.6 and 81.7 ka. Sediment accumulation in course of the last climatic cycle is controlled by the complex interaction of a variety of climate-controlled parameters and their impact on catchment dynamics, limnology, and hydrology of the lake. Warm interglacial and cold glacial climate conditions can be clearly distinguished from organic matter, calcite, clastic detritus and lithostratigraphic data. During interglacial periods, short-term fluctuations are recorded by abrupt variations in organic matter and calcite content, indicating climatically-induced changes in lake productivity and hydrology. During glacial periods, high variability in the contents of coarse silt to fine sand sized clastic matter is probably a function of climatically-induced changes in catchment dynamics and wind activity. In some instances tephra layers provide potential stratigraphic markers for short-lived climate perturbations. Given their widespread distribution in sites across the region, tephra analysis has the potential to provide insight into variation in the impact of climate and environmental change across the Mediterranean.
    Description: Published
    Description: 295-310
    Description: 3.5. Geologia e storia dei vulcani ed evoluzione dei magmi
    Description: 3.7. Dinamica del clima e dell'oceano
    Description: JCR Journal
    Description: reserved
    Keywords: Lake Ohrid ; Mediterranean ; Tephrochronology ; Paleolimnology ; Last glacial-interglacial cycle ; 03. Hydrosphere::03.01. General::03.01.03. Global climate models ; 04. Solid Earth::04.08. Volcanology::04.08.05. Volcanic rocks
    Repository Name: Istituto Nazionale di Geofisica e Vulcanologia (INGV)
    Type: article
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    PAPER (OA)
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