物理化学学报 >> 1999, Vol. 15 >> Issue (07): 593-598.doi: 10.3866/PKU.WHXB19990704

研究论文 上一篇    下一篇

H+ClF体系的准经典轨线研究

杜凤沛, 陈兰, 蔡遵生, 潘荫明, 赵学庄   

  1. 南开大学化学系,天津 300071
  • 收稿日期:1998-09-07 修回日期:1998-12-14 发布日期:1999-07-15
  • 通讯作者: 赵学庄

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

摘要:

在从头算的基础上利用遗传算法拟合得到的LEPS型势能面对H+ClF体系进行了准经典轨线研究,主要研究了相对平动能、转动激发态对反应的影响及产物的振、转能态分布和通道竞争,并得到了与实验定性相符的结果.动态计算的结果则支持了前人关于生成HF通道存在着直接型和迁移型两种机理的假设.

关键词: 准经典轨道计算, 反应动态学, 直接型, 迁移型, H+ClF反应体系

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