抄録
Metal-ligand distances of Pu=O(plutonyl Oxygen)and Pu-OH2 in the plutonyl nitrate dihydrate have been optimized, using the all-electron fully relativistic density functional theory (RDFT) method. The calculated bond distances of Pu=O and Pu-OH2 were in good agreement with the experimental results. The shape of the potential curve indicates that the strength of the Pu=O bond is stronger than that of the Pu-OH2 bond. The Pu=O bond is mainly constructed by strong covalent interaction between Pu 6d, 5f orbitals and O 2p orbital, however the covalent interaction is not so significant in the Pu-OH2 bond.
