Reactive resonance and formation mechanism of the F+CH 4→HF+CH 3 reaction

Abstract

The partial potential energy surface is constructed using ab initio method [QCISD (T)/6-311++G (2df, 2dp)] for F+CH 4→HF+CH 3 reaction. It not only explains the reaction mechanism brought forward by D. Troya, but also successfully validates K.P. Liu's experimental phenomena about the existence of a reactive resonance. Finally, we estimate the lifetime of the scattering resonance state, which is about 0.07 ps. All these are in agreement with the experiments.