# THEORETICAL STUDIES OF FINE STRUCTURE IN THE GROUND STATE OF $O_{2}$

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 dc.creator Allen, J. D. en_US dc.creator Pritchard, R. H. en_US dc.creator Sink, M. L. en_US dc.creator Kern, C. W. en_US dc.date.accessioned 2006-06-15T13:29:43Z dc.date.available 2006-06-15T13:29:43Z dc.date.issued 1972 en_US dc.identifier 1972-C-4 en_US dc.identifier.uri http://hdl.handle.net/1811/8931 dc.description Author Institution: Battelle Memorial Institute; Department of Chemistry, The Ohio State University en_US dc.description.abstract The 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.extent 130743 bytes dc.format.mimetype image/jpeg dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title THEORETICAL STUDIES OF FINE STRUCTURE IN THE GROUND STATE OF $O_{2}$ en_US dc.type article en_US