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 Tr...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.展开更多
基金the support of the Grant from the National Natural Science Foundation of China No.20573064 Ph.D.Special Research Foundation of Chinese Education Department.
文摘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.
