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Citation: Li Hui-Ying, Feng Wen-Lin, Ji Yong-Qiang, Xu Zhen-Feng, Lei Ming. The Reaction Path and Variational Rate Constant of the Hydrogen Abstraction Reaction CH₂O＋O[³P]→CHO＋OH[J]. Acta Physico-Chimica Sinica, ;2002, 18(05): 446-450. doi: 10.3866/PKU.WHXB20020513 shu

The Reaction Path and Variational Rate Constant of the Hydrogen Abstraction Reaction CH₂O＋O[³P]→CHO＋OH

1.
Department of Applied Chemistry,Beijing University of Chemical Technology,Beijing　100029

Received Date: 9 October 2001
Available Online: 15 May 2002

Using ab initio molecular orbital theory,the hydrogen abstraction reaction CH2O＋O[3P]→CHO＋OH has been studied.The geometries of the reactants,transition state and products have been optimized at the QCISD/6311G[d,p] level.The forward and reverse reaction potential barriers are 38.86 kJ•mol－1 and 67.23 kJ•mol－1 respectively at the QCISD(t,full)/6311G[d,p]//QCISD/6311G[d,p].By analyzing the changes of the generalized normalmode vibrational frequencies along the IRC,we found that the C－H bond breaking and the O－H bond forming took place as a concerted process.And there is a reactive vibrational normalmode which leads to the process of reaction from reactants to products.At the temperature range of 1 300～2 270 K,the forward and reverse reaction rate constants obtained by using the improved canonical variational transition state theory (ICVT),are consistent with the experimental values.
- Formaldehyde;O[³P];Rate constant;Ab initio; Variation transitionstate theory
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沈阳化工大学材料科学与工程学院沈阳 110142

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The Reaction Path and Variational Rate Constant of the Hydrogen Abstraction Reaction CH2O＋O[3P]→CHO＋OH

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通讯作者: 陈斌, bchen63@163.com

The Reaction Path and Variational Rate Constant of the Hydrogen Abstraction Reaction CH₂O＋O[³P]→CHO＋OH