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Chem. J. Chinese Universities ›› 2005, Vol. 26 ›› Issue (6): 1133.

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A Theoretical Study on Potential Energy Surface of Reaction Between Ketenyl Radical(HCCO·) and Nitrogen Dioxide(NO2)

YU Jian-Kang1, WEI Zhi-Gang1,2, HUANG Xu-Ri1, LI Zhou1, LI Qian-Shu2, SUN Chia-Chong1   

  1. 1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;
    2. Department of Chemistry, College of Science, Beijing Institute of Technology, Beijing 100081, China
  • Received:2004-11-03 Online:2005-06-10 Published:2005-06-10

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Abstract: The singlet potential energy surface for the reaction of HCCO radical with molecule NO2 is worked out at the CCSD(T)/6-311G(d,p)//MP2/ 6-311G(d,p)+ZPE level of the theory. The possible reaction mechanism includes three reaction steps: (1) the O atom of the molecule NO2 attacks the C atom of the radical HCCO to form the adduct isomers 1 or 2; (2) the isomers 1 and 2 decompose into the products NO and OC(H)CO via the NO bond break; (3) the product OC(H)CO changes to the products HCO and CO via the CC bond break. Thus, the reaction HCCO+NO2 may produce the products NO, HCO and CO.

Key words: Ketenyl radical, Nitrogen dioxide, Reaction potential energy surface

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