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Citation: Chen Shuzi, Liu Xianming, Zhou Lu. AN IMPROVEMENT OF THE LEPS METHOD FOR THE POTENTIAL ENERGY SURFACE[J]. Acta Physico-Chimica Sinica, ;1985, 1(02): 196-199. doi: 10.3866/PKU.WHXB19850212 shu

AN IMPROVEMENT OF THE LEPS METHOD FOR THE POTENTIAL ENERGY SURFACE

1.
Department of Chemistry, Sichuan University; Department of Chemistry, Chendou Institute of Science & Technology

Received Date: 2 July 1984
Available Online: 15 April 1985

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...
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