Ab initio study of the OH + CH 2O reaction: The effect of the OH··OCH 2 complex on the H-abstraction kinetics

Shucheng Xu, R. S. Zhu, Ming-Chang Lin*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

39 Scopus citations

Abstract

Kinetics for the reaction of OH radical with CH 2O has been studied by single-point calculations at the CCSD(T)/6-311+G(3d f, 2p) level based on the geometries optimized at the B3LYP/6-311+G(3d f, 2p) and CCSD/6-311++G(d, p) levels. The rate constant for the reaction has been computed in the temperature range 200-3000 K by variational transition state theory including the significant effect of the multiple reflections above the OH··OCH 2 complex. The predicted results can be represented by the expressions k 1 = 2.45 × 10 -21T -2.98 exp(1750/T)cm 3 mol -1 s -1 (200-400 K) and 3.22 × 10 -18T 2.11 exp(849/T) cm 3 mol -1 s -1 (4003000 K) for the H-abstraction process and k 2 = 1.05 × 10 -17T 1.63exp(-2156/T)cm 3 mol -1 s~' in the temperature range of 200-3000 K for the HO-addition process producing the OCH 2OH radical. The predicted total rate constants (k 1 + k 2) can reproduce closely the recommended kinetic data for OH + CH 2O over the entire range of temperature studied.

Original languageEnglish
Pages (from-to)322-326
Number of pages5
JournalInternational Journal of Chemical Kinetics
Volume38
Issue number5
DOIs
StatePublished - 1 May 2006

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