引用本文:
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.
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.
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.
Analysis of Vibration Mode for H2+F→HF+H Reaction Mechanism:Density functional Theory Calculation
摘要:
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.
English
Analysis of Vibration Mode for H2+F→HF+H Reaction Mechanism:Density functional Theory Calculation
Abstract:
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.
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Key words:
- Density function theory
- / vibratonal mode
- / vibrational frequency.
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