A computer program for quantized calculation of thermal rate constants of unified statistical theory

被引：2

作者：

Yin, SX ^{[1
]}

Wang, Y ^{[1
]}

Feng, WL ^{[1
]}

机构：

[1] Beijing Normal Univ, Dept Chem, Beijing 100875, Peoples R China

来源：

ACTA PHYSICO-CHIMICA SINICA | 1998年 / 14卷 / 03期

关键词：

flux integral N(E; S); unified statistical theory; dividing surface; canonical rate constant; computer program;

D O I：

10.3866/PKU.WHXB19980308

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 computer program has been developed for calculating thermal rate constants of unified statistical theory by the multi-dividing surface model. The flux integral N(E,S) along IRC is obtained by counting the discrete vibrational and rotational energy levels at energy E through the usual step-function, which is based on IRC information calculated by ab initio method. The algorithm and program are described in detail. The program has been successfully applied to the classical reaction H-2 +11.

引用

页码：232 / 236

页数：5

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