A wave-packet calculation of the effect of reactant rotation and alignment on product branching in the O(1D)+HCl→ClO+H, OH+Cl reactions

被引：51

作者：

Bittererova, M ^{[1
]}

Bowman, JM

机构：

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

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

[3] Slovak Univ Technol Bratislava, Dept Phys Chem, SK-81237 Bratislava, Slovakia

来源：

JOURNAL OF CHEMICAL PHYSICS | 2000年 / 113卷 / 01期

关键词：

D O I：

10.1063/1.481765

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 report results of wave-packet calculations of the reaction probabilities for the O(D-1)+HCl(v=0,j,K)--> ClO+H, OH+Cl, reactions, using a recent ab initio potential energy surface [K. A. Peterson, S. Skokov, and J. M. Bowman, J. Chem. Phys. 111, 2445 (1999)]. We find a striking effect of the initial rotation and alignment of HCl on the product branching ratio. (C) 2000 American Institute of Physics. [S0021-9606(00)02225-X].

引用

页码：1 / 3

页数：3

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