A test of quantum transition state theory for a system with two degrees of freedom

被引：18

作者：

Liao, JL ^{[1
]}

Pollak, E ^{[1
]}

机构：

[1] Weizmann Inst Sci, Dept Chem Phys, IL-76100 Rehovot, Israel

来源：

JOURNAL OF CHEMICAL PHYSICS | 1999年 / 110卷 / 01期

关键词：

D O I：

10.1063/1.478127

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：

A recently formulated quantum transition state theory is applied to scattering over an Eckart barrier coupled bilinearly to a harmonic mode. Results are compared with the numerically exact and the centroid density method computations of McRae ct al. [J. Chem. Phys. 97, 7392 (1992)]. We find that quantum transition state theory is of comparable accuracy to the centroid approximation for all parameter ranges studied. (C) 1999 American Institute of Physics. [S0021-9606(98)00347-X].

引用

页码：80 / 87

页数：8

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