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Citation: Cao Xiao-Long, Guo Li. Vibrational Mode Analysis for the Multi-channel Reactions of O(³P) with CH₂F[J]. Acta Physico-Chimica Sinica, ;2004, 20(06): 642-646. doi: 10.3866/PKU.WHXB20040618 shu

Vibrational Mode Analysis for the Multi-channel Reactions of O(³P) with CH₂F

Cao Xiao-Long ,
Guo Li

1.
Department of Physics;Department of Chemistry, Qufu Normal University, Qufu　273165

Received Date: 6 October 2003
Available Online: 15 June 2004

All species involved in the multi-channel reaction of an oxygen atom with a fluorinated methyl radical have been investigated using density functional theory (DFT). The geometries of the reactants, intermediates, transition states and products are optimized at the B3LYP/6-311＋＋G(2d, 2p) level. The potential energy surface for this reaction is calculated at the same level of theory. Various possible production channels involved in the reaction of O(3P)＋CH2F are examined. The vibrational mode analysis is used to elucidate the relationship between the transition states, intermediates and the products. The extensive investigation shows that the reaction mechanism is reliable.
- Density functional theory(DFT);Multi-channel reaction;Vibrational modes
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Vibrational Mode Analysis for the Multi-channel Reactions of O(3P) with CH2F

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通讯作者: 陈斌, bchen63@163.com

Vibrational Mode Analysis for the Multi-channel Reactions of O(³P) with CH₂F