锕系双原子分子的从头算研究

用相对论有效原子实势（RECP）和密度泛函方法（B3LYP），采用U和Pu原子的紧缩价基集合5s4p3d4f]/3s3p2d2f]，优化了U2和Pu2分子的平衡结构，得到它们的键长（LBL）和短键长（SBL）分别为：U2分子是0．38965和0．29927nm,Pu2分子是0．45375和0．35202nm；导出了基态和最低激发态的势能函数，计算出它们的力常数、光谱数据和离解能。

Ab initio Quantum Chemical Calculation for Actinide Dimers

Using the B3LYP method with the relativistic effective core potential and contract valence electron basis set 5s4p3d4f]/3s3p2d2f] for U and Pu atom, the present work optimized the structure of U2and Pu2dimers. Their long-bond-length and short-bond-length are found, which are 0.38965 nm, 0.29927 nm for U2and 0.45375 nm, 0.35202 nm for Pu2respectively, then the corresponding potential energy curves are calculated. For the ground states and the lowest energy excited states of U2and Pu2, their force constants, spectroscopic data and dissociation energies are obtained for the first time.