UNDERSTANDING UO$_{2}^{+}$ BY MODELING ELECTRONIC AND VIBRATIONAL SPECTROSCOPY
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Date
2008
Journal Title
Journal ISSN
Volume Title
Publisher
Ohio State University
Abstract
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, UO$_{2} ^{+}$. 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 UO$_{2} ^{+}$ involves occupation of the either the 5f$_{\phi}$ or the 5f$_{\delta}$ 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 UO$_{2} ^{+}$ molecule. {\it{PES}} evaluation will occur along the internal coordinates of $r_{UO}$ and $\theta_{\angle OUO}$, 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. {\it{Organomet.}} {\bf 2007}, {\em 26}(16), 3947--3956.
Description
Author Institution: The Ohio State University, Columbus, OH 43210; University of Tennessee, Knoxville, TN 37996