QUANTUM-CLASSICAL REACTION-PATH MODEL FOR CHEMICAL-REACTIONS .4. THE REACTION CL-+CH3CL-]CLCH3+CL-

被引：34
作者：
BILLING, GD
机构：
来源：
CHEMICAL PHYSICS | 1992年 / 159卷 / 01期
关键词：
D O I：
10.1016/0301-0104(92)80064-3
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：
The 3D reaction path model is used to calculate rate constants and final state distributions for the gasphase S(N)2 reaction Cl-+CH3 --> ClCH3+Cl-. The potential has been obtained by fitting an analytical expression to recent ab initio data. The surface includes the CH3 umbrella mode explicitly.
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页码：109 / 126
页数：18
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