title: Does a Sodium Atom Bind to C60?
abstract: A Multi-Reference Configuration-Interaction study of the NaC60 system is presented. It is shown that the experimentally measured dipole moment of this system can be explained by the existence of a charge-transfer state of Na(+)C60(-) nature. Moreover, the present work shows that Configuration-Interaction techniques based on local orbitals permit a Multi-Reference treatment of systems containing several tens of atoms.
authors.affiliation: Departamento de Quimica-Fisica, Institut de Ciencia Molecular, Universitat de Valencia, Dr. Moliner, 50, E-46100 Burjassot, Valencia, Spain, and Laboratoire de Physique Quantique, UMR 5626, Université Paul Sabatier, 118, Route de Narbonne, F-31062 Toulouse, Cedex, France.
authors.forename: Jose
authors.initials: J
authors.lastname: Pitarch-Ruiz
authors.affiliation: Departamento de Quimica-Fisica, Institut de Ciencia Molecular, Universitat de Valencia, Dr. Moliner, 50, E-46100 Burjassot, Valencia, Spain, and Laboratoire de Physique Quantique, UMR 5626, Université Paul Sabatier, 118, Route de Narbonne, F-31062 Toulouse, Cedex, France.
authors.forename: Stefano
authors.initials: S
authors.lastname: Evangelisti
authors.affiliation: Departamento de Quimica-Fisica, Institut de Ciencia Molecular, Universitat de Valencia, Dr. Moliner, 50, E-46100 Burjassot, Valencia, Spain, and Laboratoire de Physique Quantique, UMR 5626, Université Paul Sabatier, 118, Route de Narbonne, F-31062 Toulouse, Cedex, France.
authors.forename: Daniel
authors.initials: D
authors.lastname: Maynau