物理化学学报 >> 1998, Vol. 14 >> Issue (03): 232-236.doi: 10.3866/PKU.WHXB19980308

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统一统计理论多分割面热反应速率的计算程序

殷淑霞, 王艳, 冯文林   

  1. 北京师范大学化学系，北京 100875
  • 收稿日期:1997-06-16 修回日期:1997-10-06 发布日期:1998-03-15
  • 通讯作者:

A Computer Program for Quantized Calculation of Thermal Rate Constants of Unified Statistical Theory

Yin Shu-Xia, Wang Yan, Feng Wen-Lin   

  1. Department of Chemistry,Beijing Normal University,Beijing 100875
  • Received:1997-06-16 Revised:1997-10-06 Published:1998-03-15
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摘要：

应用GAUSS积分方法，设计了建立在统一统计理论基础上的多分割面量子方法计算热反应速率的计算程序．通量积分N（E，S）基于内禀反应坐标（IRC）的信息采用阶梯函数量子数态法计算，由其微正则变分确定分割面．IRC信息由量子化学从头算方法得到．程序用FORTRAN语言编写．详细阐述了基本理论和程序算法及对H2＋H反应体系的成功应用．该程序可进一步适用于多原子分子的较大体系．

关键词: 通量积分N(E,S), 统一统计理论, 分割面, 正侧(热)反应速率, 计算程序

Abstract:

A computer program has been developed for calculating thermal rate constants of unified statistical theory by the multi-dividing surface method. 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 H2+H.

Key words: Flux integral N(E,S), Unified statistical theory, Dividing surface, Canonical rate constant, Computer program