15min:

MICHAEL K. MROZIK, RUSSELL M. PITZER, ANNE B. MCCOY, The Ohio State University, Columbus, OH 43210; BRUCE E. BURSTEN, University of Tennessee, Knoxville, TN 37996.

Spin-orbit configuration interaction ( SO-CI ) continues to be a valuable electronic structure tool in understanding the electronic states of small actinide containing molecules.^[1] Recent interest has a variation of a familiar actinide molecule, UO₂ ⁺. The additional electron would appear to be a simple alteration or perturbation to an understood system, but experimentally it presents some questions for theory to investigate. Principal questions involve characterization of the lowest electronic states in UO₂ ⁺ involves occupation of the either the 5f or the 5f non-bonding orbitals and some simple excitation generates a multitude of electronic states. Use of self-consistent field with improved virtual orbital calculations ( SCF ) will again be the foundation of the SO-CISD determination of the potential energy surfaces ( PES ) of the ground and low lying excited states of the UO₂ ⁺ molecule. PES evaluation will occur along the internal coordinates of r_UO and _{\angle OUO}, and will be variationally fit to determine bound vibrational levels present within the ground and low-lying excited states. Vibrational and electronic energy levels should help clarify and describe new and interesting spectra and other properties.

^[1]Gibson, J. K.; Haire, R. G.; Marcalo, J.; de Matos, A. P.; Mrozik, M. K.; Pitzer, R. M.; Bursten, B. E. Organomet. 2007, 26 (16), 3947--3956.