THE ELECTRONIC STATES OF $UF_{6}$
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Date
2001
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Ohio State University
Abstract
The ground and excited electronic states of $UF_{6}$ between 3 eV and 8 eV are investigated by ab initio configuration interaction (CI) calculations using relastivistic effective core potentials (RECPs) to replace the core electrons on both the uranium and fluorine atoms. Correlation-consistent polarized double-zeta (cc-pvdz) basis sets are used. The spin-orbit interaction and electron correlation are included using spin-orbit configuration interaction (SO-GUGA in the Columbus programs). Comparisions are made between this work and previous theoretical treatments as well as possible experimental results, particularly the extent of ligand-to-metal electronic transitions.
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Author Institution: The Ohio State University; Department of Chemistry, The Ohio State University