引用本文:
张燕军, 李宗和, 曹晓燕. HCN和氯反应动态学及产物振动态分布的计算[J]. 物理化学学报,
1999, 15(01): 10-14.
doi:
10.3866/PKU.WHXB19990103
Citation: Zhang Yan-Jun, Li Zong-He, Cao Xiao-Yan. Calculation on the Dynamics and Vibrational State Distribution of Product CN for the Reaction Hydrocyanic Acid and Chlorine[J]. Acta Physico-Chimica Sinica, 1999, 15(01): 10-14. doi: 10.3866/PKU.WHXB19990103
Citation: Zhang Yan-Jun, Li Zong-He, Cao Xiao-Yan. Calculation on the Dynamics and Vibrational State Distribution of Product CN for the Reaction Hydrocyanic Acid and Chlorine[J]. Acta Physico-Chimica Sinica, 1999, 15(01): 10-14. doi: 10.3866/PKU.WHXB19990103
HCN和氯反应动态学及产物振动态分布的计算
English
Calculation on the Dynamics and Vibrational State Distribution of Product CN for the Reaction Hydrocyanic Acid and Chlorine
Abstract:
In this paper, based on ab initio methods, the intrinsic reaction coordinate (IRC)of the reaction HCN+Cl→HCl+CN is traced at the basis level of UHF/6-311G. Along the IRC, the dynamical properties of the reaction are investigated. The theoretical rate constants of the conventional transition-state theory and variational transition-state theory are calculated, and they are for experimental reference. The product vibrational state distribution of CN for the reaction HCN(004,302)+Cl→HCl+CN is also calculated by the subroutine which is compiled using vibration transtion probability formula based on SCP-IOS theory. The calculated results are in od agreement with experiments.
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Key words:
-
Hydrocyanic acid
- / Product state distribution
- / Ab initio
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