The effect of spin-orbit coupling on the thermal rate constant of the H2+Cl→H+HCl reaction

被引:29
|
作者
Manthe, U
Capecchi, G
Werner, HJ
机构
[1] Univ Bielefeld, Fak Chem, D-33501 Bielefeld, Germany
[2] Tech Univ Munich, D-85747 Garching, Germany
[3] Univ Stuttgart, Inst Theoret Chem, D-70569 Stuttgart, Germany
[4] IFM, Dipartimento Chim, I-10100 Turin, Italy
关键词
D O I
10.1039/b409587a
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
Accurate quantum calculations investigating the thermal rate constant of the H-2+Cl-->H+HCl on a new ab initio potential energy surface including spin-orbit coupling are presented. A detailed comparison with previous results based on a non-relativistic potential energy surface is given. The present calculations confirm that spin orbit effects on the thermal rate constant of the title reaction can be described as a shift of the asymptotic potential of the reactants.
引用
收藏
页码:5026 / 5030
页数:5
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