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Citation: Wu Li-Ming, Li Zong-He, Liu Ruo-Zhuang. Theoretical Studies of Reaction F+H-C≡C-H→HF+C≡C-H[J]. Acta Physico-Chimica Sinica, ;1996, 12(11): 1018-1021. doi: 10.3866/PKU.WHXB19961113 shu

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

1.
Department of Chemistry,Beijing Normal University,Beijing 100875

Received Date: 24 April 1996
Available Online: 15 November 1996

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 ortho nal 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 od agreement with experimental results.
- Acetylene,
- Hydrogen abstraction reaction,
- IRC
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