【摘要】 用相对论有效原子实势 (RECP)和密度泛函 (B3LYP)方法对Pun(n =2 ,3)体系的结构进行了优化 ,得到了Pu2 和Pu3分子的几何构型分别为D∞h,D3h,其基态分别为 13和 19重态 .在B3LYP RECP水平上得到Pu2 分子的光谱常数ωe=5 2 .3845cm- 1 ,ωe 　χe=0 .0 2 0 1cm- 1 和Pu3分子的谐振频率 (ν1 =5 6 .90 0 7cm- 1 ,ν2 =5 7.1816cm- 1 ,ν3=6 4 0 785cm- 1 )等性质 ,并通过正规方程组和多体展式理论 ,得到了Pu2 ,Pu3的分析势能函数 .更多还原

【Abstract】 Density functional (B3LYP) method with relativistic effective core potential (RECP) has been used to optimize the structures of Pu 2 and Pu 3 molecules. The results show that the ground states of Pu 2 and Pu 3 molecules are of D ∞h and D 3h symmetry, and of 13 and 19 fold, respectively. The spectral constants of Pu 2, ω e=52.3845 cm -1 and ω e χ e=0.0201 cm -1, and the harmonic frequencies of Pu 3,ν 1=56.9007 cm -1,ν 2=57.1816 cm -1 and ν 3=64.0785 cm -1, have also been obtained on the B3LYP/RECP level. The potential energy functions of Pu 2 and Pu 3 have been derived, for the first time so far as we know,from normal equation fitting and the many-body expansion theory.更多还原