Acta Chimica Sinica ›› 1995, Vol. 53 ›› Issue (4): 323-327. Previous Articles     Next Articles

Original Articles

氟代乙炔氢迁移反应微正则系综速率常数的计算

李宗和;王艳;张绍文;冯文林;刘若庄   

  1. 北京师范大学化学系
  • 出版日期:1995-04-15 发布日期:1995-04-15

Calculation of the microcanonical rate constants for the hydrogen-transfer reaction of fluoro substituted acetylene

LI ZONGHE;WANG YAN;ZHANG SHAOWEN;FENG WENLIN;LIU RUOZHUANG   

  • Online:1995-04-15 Published:1995-04-15

The hydrogen-transfer reaction of HC≡CF→C=H(F) was taken as an example to calculate the microcanonical unimolecular rate constants with consideration of the tunneling correction and the curvature correction and the selection of the rotation states. The results indicate that the tunneling and the curvature increase much obviously the reaction rate constants in the lower energy regions than in the heigher regions. The rate constants in A' and A" symmetry, k~A'(E) and k~A"(E) respectively, have also been studied. The calculations show that k~A'(E) is larger than k~A"(E), and that the two constants tend to consistent with the increase in enrgy.

Key words: REACTION RATE CONSTANT, TUNNELING EFFECT, CURVATURE, MICROCANOMICAL ENSEMBLE

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