Acta Phys. -Chim. Sin. ›› 1999, Vol. 15 ›› Issue (01): 10-14.doi: 10.3866/PKU.WHXB19990103

• ARTICLE • Previous Articles     Next Articles

Calculation on the Dynamics and Vibrational State Distribution of Product CN for the Reaction Hydrocyanic Acid and Chlorine

Zhang Yan-Jun, Li Zong-He, Cao Xiao-Yan   

  1. National Institute for the Control of Pharmaceutical Biological Products,Beijing 100050|Chemistry Department,Beijing Normal University,Beijing 100875
  • Received:1998-04-06 Revised:1998-06-02 Published:1999-01-15
  • Contact: Cao Xiao-Yan

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 good agreement with experiments.

Key words: Hydrocyanic acid, Product state distribution, Ab initio