A theoretical study of the potential energy surface for the reaction OH+CO→H+CO2

被引：141
|
作者：
Yu, HG [1 ]
Muckerman, JT [1 ]
Sears, TJ [1 ]
机构：
[1] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA
来源：
CHEMICAL PHYSICS LETTERS | 2001年 / 349卷 / 5-6期
关键词：
D O I：
10.1016/S0009-2614(01)01238-6
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：
Stationary points on the OH + CO --> H + CO2 potential energy surface are calculated using an extrapolated full coupled-cluster/complete basis set (FCC/CBS) method. The trans-HOCO intermediate is found to lie 30.10 kcal/mole below the OH + CO dissociation limit. For the forward reaction, the vibrationally adiabatic ground-state barrier height is predicted to be 1.03 kcal/mole. Finally, a many-body expansion potential energy surface for HOCO is obtained by fitting to the new ab initio results. (C) 2001 Published by Elsevier Science B.V.
引用
收藏
页码：547 / 554
页数：8
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