引用本文:
冯文林, 王艳, 张绍文, 李宗和. 单分子微正则系综振动选模反应速率常数的计算[J]. 物理化学学报,
1995, 11(08): 716-718.
doi:
10.3866/PKU.WHXB19950809
Citation: Feng Wen-Lin, Wang Yan, Zhang Shao-Wen, Li Zong-He. Calculation on the Microcanonical Unimolecular Rate Constants for the Vibrational-state-selected Reactions[J]. Acta Physico-Chimica Sinica, 1995, 11(08): 716-718. doi: 10.3866/PKU.WHXB19950809
Citation: Feng Wen-Lin, Wang Yan, Zhang Shao-Wen, Li Zong-He. Calculation on the Microcanonical Unimolecular Rate Constants for the Vibrational-state-selected Reactions[J]. Acta Physico-Chimica Sinica, 1995, 11(08): 716-718. doi: 10.3866/PKU.WHXB19950809
单分子微正则系综振动选模反应速率常数的计算
English
Calculation on the Microcanonical Unimolecular Rate Constants for the Vibrational-state-selected Reactions
Abstract:
The calculation on the microcanonical unimolecular rate constants for the vibrational-state-selected reactions has been studied on the basis of the transition state theory. The quantum mechanic tunneling correction and the coupling correction are involved in the calculations. As examples, the vibrational-state-selected rate constants of the out-of-plane vibration mode for both reactions C=CH(F)→HC≡CF and C=CF2→FC≡CF have been calculated. The results show that the out-of-plane vibration exhibits a significant high energy regions.
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Key words:
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Unimolecular reaction
- / Rate constant
- / Selected vibration mode
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