dc.creator Harrison, James F. en_US dc.date.accessioned 2007-08-31T14:11:35Z dc.date.available 2007-08-31T14:11:35Z dc.date.issued 1982 en_US dc.identifier 1982-RF-4 en_US dc.identifier.uri http://hdl.handle.net/1811/29161 dc.description.abstract The lowest states of Sc-Li which correlate with $Li (^{2}S)$ and either $Sc(^{2}D$; $4S^{2}3d^{1})$ or $Sc (^{4}F$; $4s3d^{2})$ have been studied using MCSCF+CI techniques. MCSCF calculations which correlate the $4s^{2}$ pair (near degeneracy) and allow for proper dissociation predict a repulsive interaction between the $Sc (^{2}D)$ and $Li(^{1}S)$ states. In contrast, similar level calculations on selected states $(^{3}\Sigma^{-}$ and $^{3}\phi)$ which correlate with $Sc(^{4}F)$ and $Li(^{2}S)$ predict a strongly bound (relative ot $Sc(^{4}F)$) molecule. These results suggest that as $Li(^{2}s)$ approaches the $Sc 4s^{2}3d^{1}$ configuration it is repelled by the $4s^{2}$ pair before it can bond to the 3d orbital whereas in the $4s3d^{2}$ configuration the 4s is easily available for bonding. CI calculations in which the four valence electrons are active do not change this qualitative interpretation. en_US dc.format.extent 69525 bytes dc.format.mimetype image/jpeg dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title THE ELECTRONIC STRUCTURE OF THE DIATOMIC MOLECULE SCANDIUM-LITHIUM en_US dc.type article en_US
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