Spin-orbit effects in the reaction of F(2P) with H2

被引：136

作者：

Alexander, MH ^{[1
]}

Werner, HJ

Manolopoulos, DE

机构：

[1] Univ Maryland, Dept Chem & Biochem, College Pk, MD 20742 USA

[2] Univ Stuttgart, Inst Theoret Chem, D-75069 Stuttgart, Germany

[3] Univ Oxford, Phys & Theoret Chem Lab, Oxford OX1 3QZ, England

来源：

JOURNAL OF CHEMICAL PHYSICS | 1998年 / 109卷 / 14期

关键词：

D O I：

10.1063/1.477192

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 the first scattering calculations for the F+H-2 reaction based on ab initio potential energy surfaces (PES's) and an exact treatment of spin-orbit and Coriolis coupling. The probability of reaction of F*(P-2(1/2)) is less than 10% of that for F(P-2(3/2)) and the overall features of the scattering are well represented by calculations on the lowest electronic PES. (C) 1998 American Institute of Physics.

引用

页码：5710 / 5713

页数：4

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