Acta Phys. -Chim. Sin. ›› 1998, Vol. 14 ›› Issue (03): 232-236.doi: 10.3866/PKU.WHXB19980308

• ARTICLE • Previous Articles     Next Articles

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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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