A detailed trajectory study of the OH+CO → H+CO2 reaction

被引：19
|
作者：
Garcia, Ernesto
Saracibar, Aniala
Zuazo, Leire
Lagana, Antonio [1 ]
机构：
[1] Univ Basque Country, Dept Quim Fis, E-01006 Vitoria, Spain
[2] Univ Perugia, Dipartimento Chim, I-06123 Perugia, Italy
来源：
CHEMICAL PHYSICS | 2007年 / 332卷 / 2-3期
关键词：
molecular dynamics; kinetics; isotopic effects; potential energy surfaces; quasiclassical trajectories;
D O I：
10.1016/j.chemphys.2006.11.010
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：
Extensive quasiclassical trajectory calculations of the rate coefficients, cross sections and product distributions of the OH + CO reaction have been carried out. From the detailed comparison of the values obtained on the most popular potential energy surfaces proposed in the literature an evaluation of the suitability of these surfaces for modeling the reactive process is made. (c) 2006 Elsevier B.V. All rights reserved.
引用
收藏
页码：162 / 175
页数：14
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