Multiplet Structures of Charged Fullerenes

Details Multiplet Structures of Charged Fullerenes Multiplet Structures of Charged Fullerenes

2004-05-17

arxiv.org/abs/cond-mat/0405337v2

Physics

Condensed Matter

Strongly Correlated Electrons

accepted to J. Phys. B

Scientific paper

10.1088/0953-4075/37/13/006

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 and model SCF methods. The multiplet averaged Coulomb parameter U is about 3.1 eV for electrons and 3.2 eV for holes. The Hund's rule exchange parameter J is found to be 113 meV for electrons and 192 meV for holes.

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