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.