Using Gaussian94 program with B3LYP method, one equilibrium structure of the PuH2 system has been optimized to be RPuH=0.216 91 nm, RHPu=0.216 91 nm, ∠HPuH=160.339 6°, dissociation energy De=3.004 5 eV, harmonic frequencies ν1(A1)=293.414 0 cm-1, ν2(B2)=1 209.271 5 cm-1, ν3(A1)=1 262.214 9 cm-1. Analytical potential energy function for PuH2 system was derived using many-body expansion method.X%在相对论有效原子实势近似下,用B3LYP密度泛函方法计算优化出PuH2分子基态的结构参数,离解能和力常数。采用多体展式方法,导出PuH2分子基态(X7A1)的分析势能函数,获得的势能面正确地复现出PuH2分子的平衡结构特征。
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