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- W2018905908 abstract "The spin-spin and spin-orbit contributions to the fine-structure constant of O2 in its X3Σ−g state are determined by ab initio methods. For the spin-spin interaction λss, an extensive configuration interaction (Cl) calculation is carried out with a Slater basis set of double-zeta quality. The correlation terms which affect λss most are identified, and it is found that although each of these terms can change λss drastically, their net effect tends to be self-cancelling. The spin-orbit contribution λso is evaluated by assuming that the lowest members of the excited states 2S+1Σ+g and 2S+1Π±g for S = 0, 1, 2 correctly describe the perturbation. Using ground-state SCF orbitals to construct single-configuration wavefunctions for these states, we find that the 1Σ+g state is the dominant contributor. Approximately 80% or 105% of the total splitting constant λss + λso is recovered depending on whether theoretical or experimental energy denominators are used for λso, respectively." @default.
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- W2018905908 date "1972-11-01" @default.
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- W2018905908 title "Theoretical studies of fine structure in the ground state of O2" @default.
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- W2018905908 doi "https://doi.org/10.1016/0009-2614(72)87042-8" @default.
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