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.

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收藏

页码：94 / 99

页数：6

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