title: The electronic structure of perfluorodecalin studied by soft X-ray spectroscopy and electronic structure calculations.
abstract: Fluorine and carbon K absorption and emission spectra of liquid perfluorodecalin are presented and analyzed in terms of density functional calculations-configuration interaction. A comprehensive view of the electronic structure is given, and site-specific intramolecular interactions are investigated in detail. It is found that, while the outer fluorine atoms have excess charge in the ground state, the lowest excitations must be associated with charge transfer towards the inner carbon atoms.
authors.affiliation: Institute of Methods for Material Development, Helmholtz-Zentrum Berlin für Materialien und Energie, Albert-Einstein-Straße 15, 12489 Berlin, Germany. emad.aziz@helmholtz-berlin.de.
authors.forename: T
authors.initials: T
authors.lastname: Brandenburg
authors.forename: M
authors.initials: M
authors.lastname: Agåker
authors.forename: K
authors.initials: K
authors.lastname: Atak
authors.forename: M
authors.initials: M
authors.lastname: Pflüger
authors.forename: C
authors.initials: C
authors.lastname: Schwanke
authors.forename: T
authors.initials: T
authors.lastname: Petit
authors.forename: K M
authors.initials: KM
authors.lastname: Lange
authors.forename: J-E
authors.initials: JE
authors.lastname: Rubensson
authors.forename: E F
authors.initials: EF
authors.lastname: Aziz
mesh_terms: D002244:Carbon / Q000737:chemistry; D004583:Electrons; D005461:Fluorine / Q000737:chemistry; D005466:Fluorocarbons / Q000737:chemistry*; D015394:Molecular Structure; D011789:Quantum Theory; D056928:X-Ray Absorption Spectroscopy
chemical_list: D005466:Fluorocarbons; D005461:Fluorine; C008805:perfluorodecalin; D002244:Carbon