COLLISION DYNAMICS AND STATISTICAL THEORIES OF CHEMICAL REACTIONS .1. AVERAGE CROSS SECTION FROM TRANSITION-STATE THEORY

被引：90

作者：

MOROKUMA, K

EU, BC

KARPLUS, M

机构：

[1] Department of Chemistry, Harvard University, Cambridge

[2] Department of Chemistry, University of Rochester, Rochester, NY

[3] Department of Chemistry, McGill University, Montreal, Que.

来源：

JOURNAL OF CHEMICAL PHYSICS | 1969年 / 51卷 / 12期

关键词：

D O I：

10.1063/1.1671933

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：

By recasting the transition-state-theory formula for the reaction rate of a general bimolecular reaction and making use of Laplace transform techniques, an expression for the average reaction cross section as a function of the total system energy is derived; the result for three-dimensional collisions have been given previously by Marcus. For the collinear model, a reaction probability replaces the cross section. Cross sections and probabilities for a number of special cases are given. It is shown that under certain conditions, improper high-energy limits result. The relation of the present conclusions to unimolecular rate theory is indicated. Copyright © 1970 by the American Institute of Physics.

引用

页码：5193 / &

共 32 条

[1]

[Anonymous], 1966, GAS PHASE REACTION R

[2] SYMMETRY NUMBERS AND STATISTICAL FACTORS IN RATE THEORY [J].