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• W2055583679 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" @default.
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• W2055583679 date "2009-06-01" @default.
• W2055583679 modified "2023-09-26" @default.
• W2055583679 title "Direct dynamic study on the hydrogen abstraction reaction of H2CO with NCO" @default.
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• W2055583679 doi "https://doi.org/10.1002/kin.20417" @default.
• W2055583679 hasPublicationYear "2009" @default.
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