VTST kinetics study of the N(2D)+O2(X3Σg-) → NO(X2Π)+O(3P,1D) reactions based on CASSCF and CASPT2 ab initio calculations including excited potential energy surfaces

被引：21
作者：
González, M
Miquel, I
Sayós, R
机构：
[1] Univ Barcelona, Dept Quim Fis, E-08028 Barcelona, Spain
[2] Univ Barcelona, Ctr Recerca Quim Teor, E-08028 Barcelona, Spain
来源：
CHEMICAL PHYSICS LETTERS | 2001年 / 335卷 / 3-4期
关键词：
D O I：
10.1016/S0009-2614(00)01468-8
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：
We,have carried out a CASSCF and CASPT2 ab initio study of the N(D-2) + O-2 system, that is very relevant in the upper atmosphere, The saddle points of the PESs involved in the two reactions that can occur (O(D-1) + NO (1) and O(P-3) + NO (2)) have been characterized. According to TST and VTST calculations performed, the N(D-2) + O-2 reactivity takes place through reaction (2). Also, a good agreement with the experimental kinetics data corresponding to the global deactivation of N(D-2) has been obtained. These results suggest that reaction (2) dominates over the physical electronic quenching of N(D-2). (C) 2001 Elsevier Science B.V. All rights reserved.
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页码：339 / 347
页数：9
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