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AB INITIO CALCULATION OF UO2

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/20491

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Title: AB INITIO CALCULATION OF UO2
Creators: Chang, Qiang; Pitzer, Russell M.
Issue Date: 2002
Abstract: Ab initio spin-orbit configuration interaction calculations are performed on the $UO_{2}$ molecule, which has been observed in matrix isolation and laser ablation vacuum ultraviolet spectroscopic studies. We found the ground state to be $5f^{1} 7s^{1} {^{3}}\Phi_{2u}$. There are four excited states below $32,000 cm^{-1}$ that have large transition moments with the gound state. The highest of these excited state is $5f^{1} \sigma^{1}_{u} {^{3}}\Phi_{2g}$. It has two minima in its potential curve. The $\sigma_{u}$ orbital at the minimum with shorter bond distance has mostly 7p character, while it has mostly 5f character at the longer bond distance minimum. There are only a few dipole-allowed emission lines from this state to lower-energy states. Most electronic states in this region of the spectrum have g symmetry because most of the orbitals involved (5f,7s,7p) have the same (u) inversion symmetry.
URI: http://hdl.handle.net/1811/20491
Other Identifiers: 2002-RF-06
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