单分子微正则系综振动选模反应速率常数的计算

doi:10.3866/PKU.WHXB19950809

Acta Phys. -Chim. Sin. ›› 1995, Vol. 11 ›› Issue (08): 716-718.doi: 10.3866/PKU.WHXB19950809

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Calculation on the Microcanonical Unimolecular Rate Constants for the Vibrational-state-selected Reactions

Feng Wen-Lin,Wang Yan,Zhang Shao-Wen,Li Zong-He

Department of Chemistry,Beijing Normal University,Beijing 100875

Received:1994-10-07 Revised:1994-12-05 Published:1995-08-15
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Abstract

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.

Key words: Unimolecular reaction, Rate constant, Selected vibration mode

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 Phys. -Chim. Sin. 1995, 11(08), 716-718. doi: 10.3866/PKU.WHXB19950809

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Calculation on the Microcanonical Unimolecular Rate Constants for the Vibrational-state-selected Reactions

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