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Titolo:
Computing molecular complexes in Earth's and other atmospheres
Autore:
Slanina, Z; Uhlik, F; Saito, AT; Osawa, E;
Indirizzi:
Acad Sinica, Inst Chem, Taipei 11529, Taiwan Acad Sinica Taipei Taiwan 11529 Sinica, Inst Chem, Taipei 11529, Taiwan Charles Univ, Sch Sci, Dept Phys & Macromol Chem, CZ-12843 Prague, Czech Republic Charles Univ Prague Czech Republic CZ-12843 12843 Prague, Czech Republic Toyohashi Univ Technol, Dept Knowledge Base Informat Engn, Labs Computat Chem & Fullerene Sci, Toyohashi, Aichi 4418580, Japan Toyohashi Univ Technol Toyohashi Aichi Japan 4418580 Aichi 4418580, Japan
Titolo Testata:
PHYSICS AND CHEMISTRY OF THE EARTH PART C-SOLAR-TERRESTIAL AND PLANETARY SCIENCE
fascicolo: 7, volume: 26, anno: 2001,
pagine: 505 - 511
SICI:
1464-1917(2001)26:7<505:CMCIEA>2.0.ZU;2-C
Fonte:
ISI
Lingua:
ENG
Soggetto:
CARBON-DIOXIDE DIMER; FAR-INFRARED SPECTRA; GAS-PHASE THERMODYNAMICS; DIMERIZATION EQUILIBRIUM-CONSTANT; CENTRAL-FORCE MODEL; AB-INITIO; COMPUTATIONAL EVALUATION; LIQUID WATER; VIBRATIONAL FREQUENCIES; ALTITUDE PROFILE;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
123
Recensione:
Indirizzi per estratti:
Indirizzo: Slanina, Z Acad Sinica, Inst Chem, 128 Yen Chiu Yuan Rd,Sec 2, Taipei 11529, Taiwan Acad Sinica 128 Yen Chiu Yuan Rd,Sec 2 Taipei Taiwan 11529 wan
Citazione:
Z. Slanina et al., "Computing molecular complexes in Earth's and other atmospheres", PHYS CH P C, 26(7), 2001, pp. 505-511

Abstract

There has been a considerable research interest in molecular aggregates, complexes or clusters, relevant to Earth's and other planetary atmospheres. Consequently, a considerable amount of data has been obtained in laboratoryobservations and also in computations. This report surveys our recent and ongoing computations of several such systems of atmospheric significancy, both systems with relatively weak and relatively strong bonding interactions. Among them, several types of homo- and hetero-dimers with importance to Earth's atmosphere: (H2O)(2), (N-2)(2), N-2-O-2, (O-2)(2), or (O-3)(2). Dimer of carbon dioxide (CO2)(2) is computed owing to its supposed significancyin the atmosphere of Venus. Systems with stronger bonding are represented by ClONO2H+ and 2,3,7,8-tetrachlorodibenzo-p-dioxin. The report also discusses computational tools, combining advanced quantum-chemical methods with statistical-mechanical treatments. The structure, energetics, and vibrationsof the complexes are evaluated at correlated ab initio levels. The computations typically show several minimum-energy structures and their relative populations are sensitive to temperature. The computed dimerization equilibrium constants are of a special interest as a critical stability measure andan input information for evaluations of the altitude population profiles in the atmosphere. A special attention is paid to the temperature enhancement of clustering degree in saturated vapors. This interesting paradox represents a product of atmospheric studies though it is actually a phenomenon ofa more general physico-chemical validity. (C) 2001 Published by Elsevier Science Ltd. All rights reserved.

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Documento generato il 01/06/20 alle ore 02:23:41