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
来源：
PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2004年 / 6卷 / 21期
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.
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页码：5026 / 5030
页数：5
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