Structure and potential energy function investigation on UH and UH2 molecules

Density functional (B3LYP) method with Relativistic Effective Core Potentia l (RECP) have been used to optimize the structures and to calculate the pot ential energy function both for the ground and excited states of UH and UH2 molecules. Results show that the ground state of UH and UH2 molecules are (XII)-I-4 and X(3)A(2), which belongs to C2v symmetry, and the disassociati on energies are 2.886 eV and 5.249ev respectively, and the spectral data of UH and UH2 have also been derived both for the ground and excited state. T he potential energy functions of UH and UH2 have been derived based on norm al equation fitting method and the many-body expansion theory. The informat ion is useful to mechanism analysis of the aging effect of the hydrogen sto rage material.