Potential energy functions for the ground state X3Σ- and excited state 1Σ+ of UO

Based on group theory and atomic and molecular reactive statics (AMRS), the ground state X3Σ− and excited state 1Σ+ of UO and their reasonable dissociation limits are derived successfully. Using the MP2 method with the relativistic e? ective core potential and valence electron basis set (5s4p3d4f)/[3s3p2d2f] for the U atom and basis set 6-311G* for the O atom, the present work has calculated the potential energy curves for the ground state Χ3Σ− and excited state 1Σ+ of UO. The equilibrium distance and dissociation energy are 0.1833 nm and 6.9241 eV for the Χ3Σ− state, and 0.1825 nm and 8.8756eV for the 1Σ+ state. Spectroscopic data are derived for the first time.