Theoretical Study of Potential Energy Surface for the Reaction H+HCNO

Chem. J. Chinese Universities

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Theoretical Study of Potential Energy Surface for the Reaction H+HCNO

WANG Song¹, YU Jian-Kang^1,2*, DING Da-Jun², SUN Chia-Chung¹

1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, China;
2. Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China

Received:2007-01-26 Revised:1900-01-01 Online:2008-02-10 Published:2008-02-10
Contact: YU Jian-Kang

Abstract

Abstract:

A mechanistic study of the reaction H+HCNO, in which the products P_i with i=1,2,3,4 are involved, is carried out with CCSD(T)/6-311G(d,p)//B3LYP/6-311G(d,p)+ZPVE to determine a set of reasonable pathways. It is shown, from the potential energy surface, that the P₁(HCN+OH) is the major product channel, with a minor contribution of both P₂(CO+NH₂) and P₃(CH₂O+N), whereas the P₄(CH₂+NO) is less favorable. The present work can provide some useful information for the experimental studies.

Key words: Potential energy surface(PES), Reaction mechanism, H+HCNO

CLC Number:

O641

TrendMD:

WANG Song¹, YU Jian-Kang^1,2*, DING Da-Jun², SUN Chia-Chung¹. Theoretical Study of Potential Energy Surface for the Reaction H+HCNO[J]. Chem. J. Chinese Universities, doi: .

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Theoretical Study of Potential Energy Surface for the Reaction H+HCNO

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