Citation: Qiang WANG, Zheng Ting CAI, Da Cheng FENG. Theoretical Study of the Scattering Resonance State, Reaction Mechanism and Partial Potential Energy Surface of the F+CH₄→HF +CH₃ Reaction[J]. Chinese Chemical Letters, ;2006, 17(2): 281-284. shu

Theoretical Study of the Scattering Resonance State, Reaction Mechanism and Partial Potential Energy Surface of the F+CH₄→HF +CH₃ Reaction

Institute of Theoretical Chemistry, Shandong University, Jinan 250100

Received Date: 12 July 2005

Fund Project: The author acknowledged the support of the Grant from the National Natural Science Foundation of China No.20573064 and Ph.D.Special Research Foundation of Chinese Education Department.

The partial potential energy surface was constructed by ab initio method [QCISD(T)/6-311++G(2df, 2pd)]for F+CH₄→HF+CH₃ reaction system. It not only explained the reaction mechanism brought forward by Diego Troya by means of quasiclassical trajectory (QCT) but also successfully validated Kopin Liu's experimental phenomena about the existence of the reactive resonance. The lifetime of the scattering resonance state was about 0.07 ps. All these were in agreement with the experiments.
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