ACCURACY OF TRANSITION-STATE THEORY IN ITS ABSOLUTE RATE THEORY AND VARIATIONAL FORMULATIONS

被引：9
作者：
SVERDLIK, DI
STEIN, GP
KOEPPL, GW
机构：
[1] Department of Chemistry, Queens College, the City University of New York, Flushing
来源：
CHEMICAL PHYSICS LETTERS | 1979年 / 67卷 / 01期
关键词：
D O I：
10.1016/0009-2614(79)87111-0
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 accuracy of the absolute rate theory and variational formulations of transition state theory have been determined for a series of collinear reactions A + BC → AB + C on the Porter-Karplus potential energy surface by comparing theoretical values of classical mean reaction probabilities with classical mechanical trajectory results. © 1979.
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页码：87 / 92
页数：6
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