Quasiclassical trajectory study of the reaction of fast H atoms with C-H stretch excited CHD3

被引：32

作者：

Xie, Zhen

Bowman, Joel M. ^{[1
]}

机构：

[1] Emory Univ, Cherry L Emerson Ctr Sci Computat, Atlanta, GA 30322 USA

[2] Emory Univ, Dept Chem, Atlanta, GA 30322 USA

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 429卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2006.08.039

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：

Quasiclassical trajectory calculations are reported of the reactions H + CHD3 (nu(C-H stretch) = 0, 1) to give H-2 + CD3 and HD + CHD2 using a recent ab initio-based CH5 potential energy surface. The cross-sections, angular, and internal energy distributions are calculated at the initial relative kinetic energy of 1.53 eV in order to make comparisons with corresponding recent experiments [J.P. Camden, H.A. Bechtel, D.J.Akeny Brown, R.N. Zare, J. Chem. Phys. 124 (2006) 034311]. (c) 2006 Elsevier B.V. All rights reserved.

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页码：355 / 359

页数：5

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