Direct dynamic study on the hydrogen abstraction reaction of H2CO with NCO |
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| Authors: | Hao Sun Xu‐Ri Huang Xiu‐Mei Pan Rong‐Shun Wang Chia‐Chung Sun |
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| Institution: | 1. Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun, Jilin Province 130023, People's Republic of China;2. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Renmin Road 5268, Changchun, Jilin 130024, People's Republic of China |
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| Abstract: | A direct ab initio dynamics method is used to investigate the hydrogen‐abstraction reaction of H2CO with NCO. The potential energy surface information is obtained at the MP2/6‐311G(d,p) level. More accurate single‐point energy is refined at the G3(MP2)//MP2/6‐311G(d,p) level. Furthermore, the rate constants of reaction H2CO + NCO are evaluated by using the canonical variational transition state theory with small‐curvature tunneling contributions over a wide temperature range of 200–2000 K. The calculated reaction enthalpy and rate constants are in good agreement with the available experimental values. © 2009 Wiley Periodicals, Inc. Int J Chem Kinet 41: 394–400, 2009 |
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