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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 shu

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

1.
Department of Chemistry,Beijing Normal University,Beijing 100875

Received Date: 7 October 1994
Available Online: 15 August 1995

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.
- Unimolecular reaction,
- Rate constant,
- Selected vibration mode
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