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AB INITIO CALCULATION OF $UO_{2}$

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/20157

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Title: AB INITIO CALCULATION OF $UO_{2}$
Creators: Chang, Qiang; Pitzer, Russell M.
Issue Date: 2001
Abstract: Ab initio spin-orbit configuration interaction calculations are performed on the $UO_{2}$ molecule, which has been observed in matrix isolation and vacuum ultraviolet spectroscopic studies. $UO_{2}$ is isoelectronic with $PuO_{2}^{2+}$, which has a $5f\delta^{1}5f\varphi^{1} {^{3}H}_{4g}$ ground state. We find, as have other workers, that $UO_{2}$ has a $5f\varphi^{1}7s\sigma^{1} {^{3}\Phi}_{2}$ ground state with a moderate mixture of $5f\delta^{1}7s\sigma^{1} {^{3}\Delta_{2}}$. the UO distance is found to be $1.786 \dot{A}$. The $^{3}H_{4g}$ state is only slightly higher in energy. Oscillator strengths have been calculated for electronic transitions.
URI: http://hdl.handle.net/1811/20157
Other Identifiers: 2001-RG-04
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