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Theoretical Chemistry Accounts

, Volume 118, Issue 2, pp 337–345 | Cite as

Theoretical study on the mechanism of OH + HCNO reaction

  • Song Wang
  • Jian-Kang YuEmail author
  • Da-Jun Ding
  • Chia-Chung Sun
Regular Article

Abstract

A detailed mechanistic study of the OH + HCNO reaction, in which the products P i with i=1, 2, . . . ,7 are involved, is carried out by means of CCSD(T)/6-311G(d,p)//B3LYP/6-311G(d,p)+ZPVE computatio-nal method to determine a set of reasonable pathways. It is shown that P 6 (CO + H2NO) and P 3 (HNO +HCO) are the major product channels with a minor contribution from P 5 (NO + H2CO), whereas the other channels for P 1 (H2O + NCO),   P 2 (NH2 + CO2), P 4 (HCN + HO2) and P 7(CO + H2 + NO) are less favorable. All these theoretical results are in harmony with experimental facts.

Keywords

Reaction mechanism Potential energy surface (PES) Reaction OH  +  HCNO 

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Copyright information

© Springer-Verlag 2007

Authors and Affiliations

  • Song Wang
    • 1
  • Jian-Kang Yu
    • 1
    • 2
    Email author
  • Da-Jun Ding
    • 2
  • Chia-Chung Sun
    • 1
  1. 1.State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical ChemistryJilin UniversityChangchunPeople’s Republic of China
  2. 2.Institute of Atomic and Molecular PhysicsJilin UniversityChangchunPeople’s Republic of China

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