Theoretical Study of Potential Energy Surface for the Reaction NO+HCCCO

Chem. J. Chinese Universities

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Theoretical Study of Potential Energy Surface for the Reaction NO+HCCCO

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, Changchun 130021,
2. Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China

Received:2006-12-18 Revised:1900-01-01 Online:2008-01-10 Published:2008-01-10
Contact: YU Jian-Kang

Abstract

Abstract: A mechanistic study of the NO+HCCCO reaction, in which products P_i with i=1,2,3,4 are involved, is carried out by means of CCSD(T)/6-311G(d,p)//B3LYP/6-311G(d,p)+ZPVE computational method to determine a set of reasonable pathways. It is shown from the potential energy surface that P₁(HCCO+NCO) is the major product channel, with a minor contribution of both P₃[HC(N)CO+CO] and P₄(HCN+2CO), whereas the P₂(HCCNO+CO) is less favorable. The present work will provide some useful information for the experimental studies.

Key words: Potential energy surface(PES), Density functional theory, Reaction NO+HCCCO, Reaction mechanism

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 NO+HCCCO[J]. Chem. J. Chinese Universities, doi: .

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Theoretical Study of Potential Energy Surface for the Reaction NO+HCCCO

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