title: How many bound valence states does the C₆₀⁻ anion have?
abstract: We report on unprecedentedly large coupled cluster calculations for the C60(-) anion, and on a heuristic model uncovering the valence states of C60(-) that allow the resolution of the headlined question. Our results convincingly demonstrate that C60(-) possesses as many as four bound valence states: (2)T1u, (2)T1g, (2)T2u and (2)Hg. Our findings reconcile previous controversies regarding the existence of the bound (2)T2u and (2)Hg states. For all bound states of C60(-) we present an analysis of the radial and angular distributions of the excess electron, which reveals some unique properties of the valence states. Some interesting features of the introduced model are analyzed and discussed.
authors.affiliation: Department of Biomolecular Mechanisms, Max-Planck Institute for Medical Research Jahnstraße 29, D-69120 Heidelberg, Germany. evgeniy.gromov@mpimf-heidelberg.mpg.de and Laboratory of Quantum Chemistry, Computer Center, Irkutsk State University K. Marks 1, 664003 Irkutsk, Russian Federation.
authors.forename: Evgeniy V
authors.initials: EV
authors.lastname: Gromov
authors.affiliation: Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany.
authors.forename: Shachar
authors.initials: S
authors.lastname: Klaiman
authors.affiliation: Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany.
authors.forename: Lorenz S
authors.initials: LS
authors.lastname: Cederbaum