Work

Multiplet structures of charged fullerenes

Year: 2004

Type: article

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.

Source: Journal of Physics B Atomic Molecular and Optical Physics

DOI: 10.1088/0953-4075/37/13/006

Authors: Ma gorzata Wierzbowska, Martin Lüders, Erio Tosatti

Institutions: The Abdus Salam International Centre for Theoretical Physics (ICTP), Scuola Internazionale Superiore di Studi Avanzati, Daresbury Laboratory

Language: English

Topic: Fullerene Chemistry and Applications

Subfield: Organic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: green

Funders: European Commission, Ministero dell’Istruzione, dell’Università e della Ricerca

Award: G1219801149