1. Direct dynamic study on the hydrogen abstraction reaction of H2CO with NCO.
- Author
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Sun, Hao, Huang, Xu‐Ri, Pan, Xiu‐Mei, Wang, Rong‐Shun, and Sun, Chia‐Chung
- Subjects
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HYDROGEN , *POTENTIAL energy surfaces , *QUANTUM chemistry , *HYDROCARBONS , *ORGANIC compounds - 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 [ABSTRACT FROM AUTHOR]
- Published
- 2009
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