物理化学学报 >> 1996, Vol. 12 >> Issue (11): 1018-1021.doi: 10.3866/PKU.WHXB19961113

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F+HC≡CH→HC≡C+HF反应的理论研究

吴立明,李宗和,刘若庄   

  1. 北京师范大学化学系，北京 100875
  • 收稿日期:1996-04-24 修回日期:1996-07-04 发布日期:1996-11-15
  • 通讯作者: 刘若庄

Theoretical Studies of Reaction F+H-C≡C-H→HF+C≡C-H

Wu Li-Ming,Li Zong-He,Liu Ruo-Zhuang   

  1. Department of Chemistry,Beijing Normal University,Beijing 100875
  • Received:1996-04-24 Revised:1996-07-04 Published:1996-11-15
  • Contact: Liu Ruo-Zhuang

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关键词: 乙炴, 内禀反应坐标(IRC), 反应速率常数

Abstract:

The hydrogen abstraction reacton of F atoms with C2H2 was studied by ab initio methods at UMP2/6-31 G** level with energy gradient technique. The intrinsic reaction coordinate (IRC) of the reaction was traced by numerical method. Along the IRC, the coupling constants between IRC and vibrations orthogonal to it, and the vibrational frequencies were evaluated. The theoretical rate constants were calculated by the conventional transition-state theory and variational transition-state theory with tunneling correction. They were in good agreement with experimental results.

Key words: Acetylene, Hydrogen abstraction reaction, IRC, Rate constant