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dc.creatorAllen, J. D.en_US
dc.creatorPritchard, R. H.en_US
dc.creatorSink, M. L.en_US
dc.creatorKern, C. W.en_US
dc.date.accessioned2006-06-15T13:29:43Z
dc.date.available2006-06-15T13:29:43Z
dc.date.issued1972en_US
dc.identifier1972-C-4en_US
dc.identifier.urihttp://hdl.handle.net/1811/8931
dc.descriptionAuthor Institution: Battelle Memorial Institute; Department of Chemistry, The Ohio State Universityen_US
dc.description.abstractThe fine-structure constant $\lambda = \lambda_{ss} + \lambda_{so}$ in the ground $(^{3}{\Sigma}_{g}^{-})$, state of $O_{2}$ has been investigated with ab initio methods. Extensive configuration interaction (CI) calculations as a function of Slater basis-set refinement were carried out on the first-order spin-spin contribution $\lambda_{ss}$. The significance of various types of $\sigma^{-}$ and $\pi^{-}$ valence excitations were examined. It is found that although certain configurations beyond the Hartree-Fock model change the spin-spin parameter drastically, the net effect of CI tends to be self-cancelling. Less than half of the total splitting is attributable to $\lambda_{ss}$. The remaining part presumably arises from the second-order spin-orbit and spin-other-orbit terms $\lambda_{so}$. The excited states which couple with the ground-state via this mechanism have been studies in a preliminary way. Their importance will be compared and discussed with reference to the experimental data.en_US
dc.format.extent130743 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleTHEORETICAL STUDIES OF FINE STRUCTURE IN THE GROUND STATE OF $O_{2}$en_US
dc.typearticleen_US


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