引用本文:
陈树滋, 刘显明, 周鲁. 化学反应位能面LEPS法的改进[J]. 物理化学学报,
1985, 1(02): 196-199.
doi:
10.3866/PKU.WHXB19850212
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
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
化学反应位能面LEPS法的改进
English
AN IMPROVEMENT OF THE LEPS METHOD FOR THE POTENTIAL ENERGY SURFACE
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...
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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