Ab initio study of energies, structures and vibrational spectra of the complexes of water with carbon oxysulfide and nitrous oxide

被引：13
|
作者：
Wójcik, MJ
Boczar, M
Ford, TA
机构：
[1] Jagiellonian Univ, Fac Chem, PL-30060 Krakow, Poland
[2] Univ KwaZulu Natal, Dept Chem & Appl Chem, ZA-4001 Durban, South Africa
来源：
CHEMICAL PHYSICS LETTERS | 2001年 / 348卷 / 1-2期
关键词：
D O I：
10.1016/S0009-2614(01)01056-9
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The interaction energies, structures and vibrational band wavenumbers of the binary complexes formed between water and carbon oxysulfide, and water and nitrous oxide, have been predicted by means of ab initio molecular orbital theory. The results are discussed in the light of high resolution gas phase infrared and microwave, and matrix isolation infrared spectroscopic studies, and of previous theoretical calculations on similar and containing carbon dioxide complexes. (C) 2001 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：126 / 130
页数：5
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