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- W2044980583 abstract "We calculated multiplet splittings for positively and negatively charged fullerene ions within the CAS SCF method, and extracted model parameters for the intramolecular Hamiltonian. The method treats correctly the symmetry of ground and excited states for partially occupied degenerate molecular orbitals. We compare our results to previous calculations by the LDA, MNDO models and SCF methods. The multiplet-averaged Coulomb parameter U is about 3.1 eV for electrons and 3.2 eV for holes. Hund's rule exchange parameter J is found to be 113 meV for electrons and 192 meV for holes." @default.
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- W2044980583 date "2007-04-04" @default.
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- W2044980583 title "Multiplet structures of charged fullerenes" @default.
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- W2044980583 doi "https://doi.org/10.1088/0953-4075/40/8/c02" @default.
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