物理化学学报 >> 1985, Vol. 1 >> Issue (02): 196-199.doi: 10.3866/PKU.WHXB19850212

研究简报 上一篇    下一篇

化学反应位能面LEPS法的改进

陈树滋; 刘显明; 周鲁   

  1. 四川大学化学系; 成都科技大学化学系
  • 收稿日期:1984-07-02 修回日期:1984-10-30 发布日期:1985-04-15

AN IMPROVEMENT OF THE LEPS METHOD FOR THE POTENTIAL ENERGY SURFACE

Chen Shuzi; Liu Xianming; Zhou Lu   

  1. Department of Chemistry, Sichuan University; Department of Chemistry, Chendou Institute of Science & Technology
  • Received:1984-07-02 Revised:1984-10-30 Published:1985-04-15

Abstract: In this paper we gave an improvement of the LEPS method for the reaction potential energy surface, in which the coulomb energy Q and exchange energy J include the overlap integral S with the parameter v:
J=S~vD_e{[1-e~(-β(r-r_0))]~2-1}
Q=(1-S~v)D_e{[1-e~(-β(r-r_o)]-1}
By this modified LEPS method we have calculated five reaction potential energy surfaces, of which the transition state parameters have been shown in the table:
Reaction Energy barrier Internuclear separation E≠/kcal mol~(-1) H_2+H=H+H_2 9.746 R≠H...