Multiplet Structures of Charged Fullerenes

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 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.

accepted to J. Phys. B

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Cited by in corpus (4)

• Metal-Insulator phase diagram and orbital selectivity in 3-orbital models with rotationally invariant Hund coupling
• Theory for transport through a single magnetic molecule: Endohedral N@C60
• Theoretical study of molecular electronic excitations and optical transitions of C60
• Jahn-Teller effect versus Hund's rule coupling in C60N-