Computational Studies on O(3P) +CHF2 Reaction Mechanism

Li Guo; Yu Long Xu

doi:10.4028/www.scientific.net/AMM.513-517.291

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HomeApplied Mechanics and MaterialsApplied Mechanics and Materials Vols. 513-517Computational Studies on O(3P) +CHF2 Reaction...

Computational Studies on O(3P) +CHF2 Reaction Mechanism

Abstract:

The reaction of oxygen atom with difluoric methyl radical has been studied using DFT method at 6-311++g** level. All the geometries, vibration frequencies and energies of different stationary points are calculated by B3LYP/6-311++G** and the results agree with the experimental values. The relationship and the changes among them can confirm the mechanism of the reaction and the process of electron transfer. Through the analysis, the major reaction channel and the minor reaction channel are confirmed.

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Applied Mechanics and Materials (Volumes 513-517)

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291-294

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https://doi.org/10.4028/www.scientific.net/AMM.513-517.291

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Online since:

February 2014

Authors:

Li Guo*, Yu Long Xu

Keywords:

CHF2 Free Radical, Poly Channels Reaction, Reaction Mechanism

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