Acta Phys. -Chim. Sin. ›› 1999, Vol. 15 ›› Issue (07): 593-598.doi: 10.3866/PKU.WHXB19990704

• ARTICLE • Previous Articles     Next Articles

A Quasiclassical Trajectory Study on the Rection of H+ClF

Du Feng-Pei, Chen Lan, Cai Zun-Sheng, Pan Yin-Ming, Zhao Xue-Zhuang   

  1. Department of Chemistry,Nankai University,Tianjin 300071
  • Received:1998-09-07 Revised:1998-12-14 Published:1999-07-15
  • Contact: Zhao Xue-Zhuang

Abstract:

A quasiclassical trajectory study was carried out on the reaction system of H + CIF, the employed LEPS potential energy surface was fitted by genetic algorithm from the ab initio data. The effect of the reagent's relative translational energy and rotational exciting state, and the distribution of vibrational and rotational energy of the products were obtained. we also got two kinds of trajectory for the path of forming HF, which are the direct trajectory and the migrating trajectory,

Key words: Qusiclassical trajectory calculation, Reacton kinetis, Direct mechanism, Migration mechanism, H+ClF Reaction