Theoretical study of rate constants and kinetic isotope effects for reactions in the ClH2 system using variational transition state theory

被引：12
|
作者：
Wang, MH
Bian, WS
机构：
[1] Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China
[2] Chinese Acad Sci, Grad Sch, Beijing, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2004年 / 391卷 / 4-6期
基金：
中国国家自然科学基金;
关键词：
D O I：
10.1016/j.cplett.2004.05.033
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：
Variational transition state theory calculations have been performed on the BW2 potential energy surface (PES) for abstraction and exchange reactions in the ClH2 system, and thermal rate constants and kinetic isotope effects are reported. Excellent agreement with two previous QM calculations on BW2 validates the present computational scheme. For abstraction reactions, general good agreement with various experimental measurements is obtained. For exchange reactions like D + ClH --> DCl + H, the results on BW2 are in better agreement with experiments than those on G3, as may originate from different topologies of these two PESs in the exchange barrier region. (C) 2004 Elsevier B.V. All rights reserved.
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页码：354 / 360
页数：7
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