Theoretical investigation of the mechanism and kinetics for HCO + HCN ⇄ HCHO + CN

Lin Feng Wen,Wang Yan,Wen Zhang Shao,Yong Pang Xian

doi:10.1016/s0009-2614(96)01508-4

Theoretical investigation of the mechanism and kinetics for HCO + HCN ⇄ HCHO + CN

Lin Feng Wen, Wang Yan + Show 2 more

https://doi.org/10.1016/s0009-2614(96)01508-4

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Journal: Chemical Physics Letters	Publication Date: Feb 1, 1997
Citations: 8

Affiliation: Beijing Normal University, University of Science and Technology Beijing, Taishan University

#Intrinsic Reaction Coordinate #kJ Mol + Show 8 more

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Abstract

The mechanism and kinetics for HCO + HCN ⇄ HCNO + CN have been studied theoretically. The potential energy profile along the intrinsic reaction coordinate (IRC) has been obtained at ab initio QCISD/6-31G ∗∗//UHF/6-31G ∗∗ and CCSD/6-31G ∗∗//UHF/6-31G ∗∗ levels. The forward activation barriers are about 136.45 adn 140.94 kJ mol −1 at these levels, respectively, and the reverse barriers are 2.71 and 1.26 kJ mol −1, respectively. The canonical rate constants for the forward and reverse reactions have been calculated by using statistical theory.

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