物理化学学报 >> 1997, Vol. 13 >> Issue (09): 769 -772 .doi: 10.3866/PKU.WHXB19970901

通讯    下一篇

HCN + OH→CN + H2O反应理论研究

许贤忠,李宗和,刘若庄   

  1. 北京师范大学化学系,北京 100875
  • 收稿日期:1997-04-21 修回日期:1997-06-11 发布日期:1997-09-15
  • 通讯作者: 刘若庄

Theoretical Study of Reaction HCN + OH→CN + H2O

Xu Xian-Zhong,Li Zong-He,Liu Ruo-Zhuang   

  1. Department of Chemistry,Beijing Normal University,Beijing 100875
  • Received:1997-04-21 Revised:1997-06-11 Published:1997-09-15
  • Contact: Liu Ruo-Zhuang

关键词: HCN, 内禀反应坐标, 反应速率常数

Abstract:

The reaction path of the reaction HCN + OH→ CN + H2O was traced with Fukui's theory of intrinsic reaction coordinate by using ab initio MO method (at UMP4/6-31G** level) with gradient technique. On this basis, the dynamics properties along the reaction path was investigated by reaction path Hamiltonian theory. The rate constants of this reaction at different temperatures were calculated by conventional and variational transition state theory with tunneling correction. The theoretically calculated rate constants are in good agreement with experimental results, this shows that the title reaction is an one step, direct reaction.

Key words: Hydrogen cyanide, IRC, Rate constant