Acta Phys. -Chim. Sin. ›› 1994, Vol. 10 ›› Issue (12): 1075-1080.doi: 10.3866/PKU.WHXB19941205

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Dynamics and Product Vibrational State Distributions of the Reaction of the F-N=C→F-C≡N

Li Zong-He, Wu Jun-Nan, Liu Ruo-Zhuang, Ma Si-Yu, Feng Wen-Lin, Wang Mei-Tian   

  1. Department of Chemistry,Beijing Normal Universtiy,Beijing 100875
  • Received:1993-11-16 Revised:1994-01-29 Published:1994-12-15
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Abstract:

In this paper , based on ab initio (3-21G) SCF MO with gradient technique, the intrinsic reaction coordinate (IRC) of the rearrangement reaction F-N=C→F-C≡N has been traced by using numerical method. Along the IRC, the variations of the relative positions of different atoms in this system, the coupling constants between the IRC and vibrations orthogonal with it, and the vibrational frequencies have all been investigated. The product vibrational state distributions of the rearrangement reaction have been calculated at different energies by using the semiclassical perturbation (SCP)-infinite order sudden (IOS) approximation, the calculated results of the distributions are affected greatly by the magnitude of coupling constants (BK,F). The theoretical rate constants in the conventional transition state theory, variational transition state theory and with tunneling corrections have also been calculated in this paper.

Key words: Intrinsic reaction coordinate(IRC), Reaction rate constant, Product vibrational state distribution