Chem. J. Chinese Universities

• 研究论文 • Previous Articles     Next Articles

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

WANG Song1, YU Jian-Kang1,2*, 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: A mechanistic study of the NO+HCCCO reaction, in which products Pi 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: 

TrendMD: