Citation: Ben Ni DU, Hong Wei GAO, Zheng Yu ZHOU, Wei Chao ZHANG. Analysis of Vibration Mode for H²⁺F→HF+H Reaction Mechanism:Density functional Theory Calculation[J]. Chinese Chemical Letters, ;2001, 12(8): 723-726. shu

Analysis of Vibration Mode for H²⁺F→HF+H Reaction Mechanism:Density functional Theory Calculation

1.
Department of Chemistry, Qufu Normal University, Shandong, Qufu 273165;
2.
State Key Laboratory Crystal Materials Shandong University, Shandong, Jinan 250100;
3.
Department of Chemistry, Zaozhuang Teacher's College, Shangdong, Zaozhuang 277160

Received Date: 31 August 2000

Three density functional theory methods (DFT) have been used to investigate the H²⁺F→HF+H reaction comparing with the Hartree-Fock method and Moller-Plesset (MP2) perturbation theory method. Through the analysis of the vibrational mode and vibrational frequency in the reaction process, the reaction mechanism has been discussed. The activation energy, the reorganization energy and rate constant of the ET reaction are calculated at semi-quantitative level.
- Density function theory,
- vibratonal mode,
- vibrational frequency.
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