Acta Phys. -Chim. Sin. ›› 1985, Vol. 1 ›› Issue (02): 196-199.doi: 10.3866/PKU.WHXB19850212
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Chen Shuzi; Liu Xianming; Zhou Lu
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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...
Chen Shuzi; Liu Xianming; Zhou Lu. AN IMPROVEMENT OF THE LEPS METHOD FOR THE POTENTIAL ENERGY SURFACE[J].Acta Phys. -Chim. Sin., 1985, 1(02): 196-199.
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URL: http://www.whxb.pku.edu.cn/EN/10.3866/PKU.WHXB19850212
http://www.whxb.pku.edu.cn/EN/Y1985/V1/I02/196
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