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Citation: Xu Xian-Zhong, Li Zong-He, Liu Ruo-Zhuang. Theoretical Study of Reaction HCN + OH→CN + H₂O[J]. Acta Physico-Chimica Sinica, ;1997, 13(09): 769-772. doi: 10.3866/PKU.WHXB19970901 shu

Theoretical Study of Reaction HCN + OH→CN + H₂O

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

Received Date: 21 April 1997
Available Online: 15 September 1997

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 od agreement with experimental results, this shows that the title reaction is an one step, direct reaction.
- Hydrogen cyanide,
- IRC,
- Rate constant
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Theoretical Study of Reaction HCN + OH→CN + H₂O