Direct ab initio dynamics studies of the reactions of HNO with H and OH radicals

被引：29
作者：
Nguyen, HMT
Zhang, SW
Peeters, J
Truong, TN [1 ]
Nguyen, MT
机构：
[1] Univ Utah, Dept Chem, Henry Eyring Ctr Theoret Chem, Salt Lake City, UT 84112 USA
[2] Univ Leuven, Dept Chem, B-3001 Heverlee, Belgium
来源：
CHEMICAL PHYSICS LETTERS | 2004年 / 388卷 / 1-3期
关键词：
D O I：
10.1016/j.cplett.2004.03.005
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：
Ab initio calculations using the UMP2 and UQCISD methods with correlation consistent double-zeta and triple-zeta basis sets were applied to study the reactions of HNO with H and OH radicals. The classical energy barrier for the abstraction H + HNO --> H-2 + NO is 0.5 kcal/mol. The reaction path of OH + HNO is: OH + HNO --> HNO(OH)-complex --> TS --> NO(H2O)-complex--> H2O + NO with no energy barrier relative to OH + HNO entrance channel. Canonical and microcanonical variational transition state theory calculations were carried out for these reactions (200-2500 K) and compared with available experimental kinetic data. (C) 2004 Elsevier B.V. All rights reserved.
引用
收藏
页码：94 / 99
页数：6
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