RESONANCE STATE APPROACH TO QUANTUM-MECHANICAL VARIATIONAL TRANSITION-STATE THEORY

被引：33

作者：

TRUHLAR, DG

GARRETT, BC

机构：

[1] UNIV MINNESOTA, INST SUPERCOMP, MINNEAPOLIS, MN 55455 USA

[2] PACIFIC NW LAB, MOLEC SCI RES CTR, RICHLAND, WA 99352 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1992年 / 96卷 / 16期

关键词：

D O I：

10.1021/j100195a001

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：

Variational transition state theory is reformulated in terms of compound state resonances associated with the transition state region. The use of the formalism is illustrated for two-dimensional model problems, which are treated by the adiabatic theory of reactions and by perturbation theory. The limitations of the latter are delineated for the case of a biquadratic (quartic) coupling of the reaction coordinate to a transverse vibration.

引用

页码：6515 / 6518

页数：4

共 83 条

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[2]

[Anonymous], 1966, GAS PHASE REACTION R

[3]

[Anonymous], 1944, QUANTUM CHEM

[4]

[Anonymous], 1985, THEORY CHEM REACT DY