title: The electronic structure of VO in its ground and electronically excited states: A combined matrix isolation and quantum chemical (MRCI) study.
abstract: The electronic ground and excited states of the vanadium monoxide (VO) molecule were studied in detail. Electronic absorption spectra for the molecule isolated in Ne matrices complement the previous gas-phase spectra. A thorough quantum chemical (multi-reference configuration interaction) study essentially confirms the assignment and characterization of the electronic excitations observed for VO in the gas-phase and in Ne matrices and allows the clarification of open issues. It provides a complete overview over the electronically excited states up to about 3 eV of this archetypical compound.
authors.affiliation: Institut für Anorganische Chemie, Ruprecht-Karls-Universität Heidelberg, Im Neuenheimer Feld 270, 69120 Heidelberg, Germany.
authors.forename: Olaf
authors.initials: O
authors.lastname: Hübner
authors.affiliation: Institut für Anorganische Chemie, Ruprecht-Karls-Universität Heidelberg, Im Neuenheimer Feld 270, 69120 Heidelberg, Germany.
authors.forename: Julius
authors.initials: J
authors.lastname: Hornung
authors.affiliation: Institut für Anorganische Chemie, Ruprecht-Karls-Universität Heidelberg, Im Neuenheimer Feld 270, 69120 Heidelberg, Germany.
authors.forename: Hans-Jörg
authors.initials: HJ
authors.lastname: Himmel