Theoretical Study of Potential Energy Surface for Reaction O+HCNO

Chem. J. Chinese Universities

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Theoretical Study of Potential Energy Surface for Reaction O+HCNO

WANG Song¹, YU Jian-Kang^1,2*, DING Da-Jun², SUN Chia-Chong¹

1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;
2. Institute of Atomic and Molecular Physics, Jilin University, Changchun 130023, China

Received:2006-12-03 Revised:1900-01-01 Online:2007-07-10 Published:2007-07-10
Contact: YU Jian-Kang

Abstract

Abstract: It is known that, for the reaction O+HCNO, there were three products P₁(HCO+NO), P₂(HNO+CO) and P₃(NCO+OH) observed by experiments. In the present work, by means of the computational method at the level as CCSD(T)/6-311G(d,p)//B3LYP/6-311G(d,p)+ZPVE, the potential energy surface for reaction O+HCNO was built up to give the multi-channel mechanism in which the H or O-migration is involved. It is shown that the product P₁ is the major one and the other two products P₂ and P₃ the minor.

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

CLC Number:

O641

TrendMD:

WANG Song¹, YU Jian-Kang^1,2*, DING Da-Jun², SUN Chia-Chong¹. Theoretical Study of Potential Energy Surface for Reaction O+HCNO[J]. Chem. J. Chinese Universities, doi: .

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Theoretical Study of Potential Energy Surface for Reaction O+HCNO

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