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

被引:34
作者
BILLING, GD
机构
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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