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dc.creatorHarrison, James F.en_US
dc.date.accessioned2007-08-31T14:11:35Z
dc.date.available2007-08-31T14:11:35Z
dc.date.issued1982en_US
dc.identifier1982-RF-4en_US
dc.identifier.urihttp://hdl.handle.net/1811/29161
dc.description.abstractThe 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.extent69525 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleTHE ELECTRONIC STRUCTURE OF THE DIATOMIC MOLECULE SCANDIUM-LITHIUMen_US
dc.typearticleen_US


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