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dc.creatorZhao, Keen_US
dc.creatorPitzer, Russell M.en_US
dc.date.accessioned2006-06-15T18:51:22Z
dc.date.available2006-06-15T18:51:22Z
dc.date.issued1993en_US
dc.identifier1993-RC-3en_US
dc.identifier.urihttp://hdl.handle.net/1811/18522
dc.descriptionAuthor Institution: Department of Chemistry., The Ohio State Universityen_US
dc.description.abstractThe electronic structure of the endohedral complex U@$C_{28}$ was studied using ab initio quantum chemical methods including relativistic core potentials, gaussian double zeta basis sets, and spinorbit configuration interaction calculations. The self consistent field population analysis shows extensive mixing of U 6d and 5f orbitals with $C \pi$ orbitals, indicating strong binding. The ground state is found to have two singly occupied orbitals. one principally $C \pi^{\ast}$ in character (e symmetry) and one principally U 5f in character (a1 symmetry). The combined space-spin (double group) symmetry is E and is principally of singlet character. This state is diamagnetic, but there are two very low-lying paramagnetic excited states. Groups of excited states are found at roughly 0.1 eV intervals.en_US
dc.format.extent50126 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleELECTRONIC STRUCTURE OF U@$C_{28}$en_US
dc.typearticleen_US


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