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  • Artikel  (5)
  • 04. Solid Earth::04.08. Volcanology::04.08.05. Volcanic rocks  (3)
  • Extended basis sets  (2)
  • 1
    Digitale Medien
    Digitale Medien
    Springer
    Theoretical chemistry accounts 93 (1996), S. 333-342 
    ISSN: 1432-2234
    Schlagwort(e): van der Waals complex ; Transition states ; Extended basis sets ; Bond functions ; Electronic correlation
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: 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.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
  • 2
    Digitale Medien
    Digitale Medien
    Springer
    Theoretica chimica acta 93 (1996), S. 333-342 
    ISSN: 0040-5744
    Schlagwort(e): Key words: van der Waals complex ; Transition states ; Extended basis sets ; Bond functions ; Electronic correlation
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: 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.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
  • 3
    Publikationsdatum: 2020-12-21
    Beschreibung: Four cores from Balkans lakes Ohrid and Prespa were studied for recognition of tephra layers and cryptotephras, and the results presented along with the review of data from other two already published cores from Lake Ohrid. The six cores provide a previously unrealised tephrostratigraphic framework of the two lakes, and supply the first detailed tephrochronologic profile (composite) for the Balkans, which spans from the end of the Middle Pleistocene to the end of the Ancient Age (AD 472). A total of 12 tephra layers and cryptotephras were recognised in the cores. One is of Middle Pleistocene age (131 ky) and correlated to the marine tephra layer P-11 from Pantelleria Island. Eight volcanic layers are Upper Pleistocene in age, and encompass the period between ca. 107 ky and ca. 31 ky. This interval contains some of the main regional volcanic markers of the Central Mediterranean area, including X-6, X-5, Y-5 and Y-3 tephra layers. The other layers of this interval have been related to the marine tephra layers C20, Y-6 and C10, while one was for the first time recognised in distal areas and correlated to the Taurano eruption of probable Vesuvian origin. Three cryptotephras were of Holocene age. Two of which have been correlated to Mercato and AD 472 eruptions of Somma-Vesuvius, while the third has been correlated to the FL eruption from Mount Etna. These recognitions provide a link of the Ohrid and Prespa lacustrine successions to other archives of the Central Mediterranean area, like South Adriatic, Ionian, and South Tyrrhenian Seas, lakes of Southern Italy (Lago Grande di Monticchio, Pantano di San Gregorio Magno and Lago di Pergusa) and Balkans (Lake Shkodra).
    Beschreibung: Published
    Beschreibung: 3931-3967
    Beschreibung: 3.5. Geologia e storia dei vulcani ed evoluzione dei magmi
    Beschreibung: 3.7. Dinamica del clima e dell'oceano
    Beschreibung: JCR Journal
    Beschreibung: open
    Schlagwort(e): isotopic geochemistry ; lake sediments ; paleoclimate proxies ; 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)
    Materialart: article
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
  • 4
    Publikationsdatum: 2017-04-04
    Beschreibung: 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.
    Beschreibung: Published
    Beschreibung: 295-310
    Beschreibung: 3.5. Geologia e storia dei vulcani ed evoluzione dei magmi
    Beschreibung: 3.7. Dinamica del clima e dell'oceano
    Beschreibung: JCR Journal
    Beschreibung: reserved
    Schlagwort(e): 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)
    Materialart: article
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
  • 5
    Publikationsdatum: 2017-04-04
    Beschreibung: Lakes Prespa and Ohrid, in the Balkan region, are considered to be amongst the oldest lakes in Europe. Both lakes are hydraulically connected via karst aquifers. From Lake Ohrid, several sediment cores up to 15 m long have been studied over the last few years. Here, we document the first long sediment record from nearby Lake Prespa to clarify the influence of Lake Prespa on Lake Ohrid and the environmental history of the region. Radiocarbon dating and dated tephra layers provide robust age control and indicate that the 10.5 m long sediment record from Lake Prespa reaches back to 48 ka. Glacial sedimentation is characterized by low organic matter content and absence of carbonates in the sediments, which indicate oligotrophic conditions in both lakes. Holocene sedimentation is characterized by particularly high carbonate content in Lake Ohrid and by particularly high organic matter content in Lake Prespa, which indicates a shift towards more mesotrophic conditions in the latter. Long-term environmental change and short-term events, such as related to the Heinrich events during the Pleistocene or the 8.2 ka cooling event during the Holocene, are well recorded in both lakes, but are only evident in certain proxies. The comparison of the sediment cores from both lakes indicates that environmental change affects particularly the trophic state of Lake Prespa due to its lower volume and water depth.
    Beschreibung: Published
    Beschreibung: 3365-3392
    Beschreibung: 3.5. Geologia e storia dei vulcani ed evoluzione dei magmi
    Beschreibung: 3.7. Dinamica del clima e dell'oceano
    Beschreibung: JCR Journal
    Beschreibung: open
    Schlagwort(e): geocehemistry ; lake sediments ; paleoclimate proxies ; 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)
    Materialart: article
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
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