Potential energy functions for the ground state X-3 Sigma(-) and state 1 Sigma(+) of UO

作者：Wang, HY; Zhu, ZH^*; Gao, T; Fu, YB; Wang, XL; Sun, Y

来源：Molecular Physics, 2000, 98(13): 875-878.

DOI：10.1080/00268970050025484

• INFRARED-SPECTRA

Based on group theory and atomic and molecular reactive statics (AMRS), the ground state X(3)Sigma(-) and excited state (1)Sigma(+) of UO and their reasonable dissociation limits are derived successfully. Using the MP2 method with the relativistic effective 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 X(3)Sigma(-) and excited state (1)Sigma(+) of UO. The equilibrium distance and dissociation energy are 0.1833 nm and 6.9241 eV for the X(3)Sigma(-) state, and 0.1825 nm and 8.5756 eV for the (1)Sigma(+) state. Spectroscopic data are derived for the first time.

• 出版日期2000-7-10
• 单位中国工程物理研究院核物理与化学研究所; 四川大学