Theoretical study on the reaction of VS+(3Σ-, 1Γ) with CO

被引：4

作者：

Yu, Shi Wen ^{[1
]}

Yin, Li Qing ^{[1
]}

Yao, Li Feng ^{[1
]}

Li, Ming ^{[1
]}

Xie, Xiao Guang ^{[1
]}

机构：

[1] Yunnan Univ, Dept Chem, Kunming 650091, Peoples R China

来源：

CHINESE CHEMICAL LETTERS | 2008年 / 19卷 / 08期

基金：

中国国家自然科学基金;

关键词：

Vanadium sulfide ion; CO; Reaction; CCSD(T);

D O I：

10.1016/j.cclet.2008.05.029

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Two possible reaction mechanisms of VS+((3)Sigma(-), (1)Gamma) with CO in the gas phase have been studied by using B3LYP/TZVP and CCSD(T)/6-311+G (3df, 3pd) methods: the O/S exchange reaction (VS+ + CO -> VO+ + CS) and the S-transfer reaction (VS+ + CO -> V+ + COS). The two reactions proceed via two-step and one-step mechanism, respectively. The barriers of the triplet and singlet PESs are 30.6 and 50.9 kcal/mol, respectively, for O/S exchange reaction and 7.3 and 50.2 kcal/mol, respectively, for the S-transfer reaction. The results indicate that the triplet ground state reaction is more favorable, and the S-transfer reaction is more favorable than the O/S exchange reaction, which is in good agreement with the experimental observation. (C) 2008 Xiao Guang Xie. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.

引用

页码：1008 / 1011

页数：4

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