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.

引用

页码：109 / 126

页数：18

共 31 条

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