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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 reactionmechanism brought forward by Diego Troya by means of quasiclassical trajectory (QCT) but alsosuccessfully validated Kopin Liu’s experimental phenomena about the existence of the reactiveresonance. The lifetime of the scattering resonance state was about 0.07 ps. All these were inagreement with the experiments.
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 that the reaction mechanism was advanced by Diego Troya by means of quasiclassical trajectory (QCT) but alsosuccessfully 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.