Influence of collision energy on the dynamics of the reaction O(1D)+CH4(X 1A1)→OH(X 2Π)+CH3(X 2A2")

被引：24
|
作者：
Sayós, R
Hernando, J
Puyuelo, MP
Enríquez, PA
González, M
机构：
[1] Univ Barcelona, Dept Quim Fis, E-08028 Barcelona, Spain
[2] Univ Barcelona, Ctr Rec Quim Teor, E-08028 Barcelona, Spain
[3] Univ La Rioja, Dept Quim, E-26004 Logrono, Spain
来源：
PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2002年 / 4卷 / 02期
关键词：
D O I：
10.1039/b107719h
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 studied the effects of collision energy (E-T) on the dynamics of the title reaction using the quasiclassical trajectory method on an analytical triatomic potential energy surface that we had derived for this system. We compared the dependence of the scalar and two-vector properties of the reaction on E-T with experimental data and obtained a quite good agreement. The results can be explained in terms of the coexistence of two microscopic reaction mechanisms: insertion and abstraction. The former mechanism is the most important one, although the contribution of the latter increases with E-T.
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页码：288 / 294
页数：7
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