UNDERSTANDING UO$_{2}^{+}$ BY MODELING ELECTRONIC AND VIBRATIONAL SPECTROSCOPY

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2008

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Ohio State University

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Spin-orbit configuration interaction ({\it{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 5fϕ or the 5fδ non-bonding orbitals and some simple excitation generates a multitude of electronic states. Use of self-consistent field with improved virtual orbital calculations ({\it{SCF}}) will again be the foundation of the {\it{SO-CISD}} determination of the potential energy surfaces ({\it{PES}}) of the ground and low lying excited states of the UO2+ molecule. {\it{PES}} evaluation will occur along the internal coordinates of rUO and θOUO, 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. {\it{Organomet.}} {\bf 2007}, {\em 26}(16), 3947--3956.

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Author Institution: The Ohio State University, Columbus, OH 43210; University of Tennessee, Knoxville, TN 37996

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