引用本文:
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.
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.
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.
Theoretical Study of the Scattering Resonance State, Reaction Mechanism and Partial Potential Energy Surface of the F+CH4→HF +CH3 Reaction
摘要:
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.
English
Theoretical Study of the Scattering Resonance State, Reaction Mechanism and Partial Potential Energy Surface of the F+CH4→HF +CH3 Reaction
Abstract:
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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