Application of Relativistic Quantum Chemistry to the Electronic Energy Levels of the Uranyl Ion
Abstract
The ground and excited electronic states of the uranyl ion UO 2 2+ are computed using relativistic core and spin−orbit potentials and multireference graphical unitary group approach configuration interaction as implemented in the COLUMBUS suite of programs. Excitation energies, symmetric stretch vibrational frequencies, and angular momentum coupling properties are compared to the extent possible with spectroscopic data from Cs 2 UO 2 Cl 4 and CsUO 2 (NO 3 ) 3 .
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