title: Polarization dependent high energy resolution X-ray absorption study of dicesium uranyl tetrachloride.
abstract: Dicesium uranyl tetrachloride (Cs2UO2Cl4) has been a model compound for experimental and theoretical studies of electronic structure of U(VI) in the form of UO2(2+) (uranyl ion) for decades. We have obtained angle-resolved electronic structure information for oriented Cs2UO2Cl4 crystal, specifically relative energies of 5f and 6d valence orbitals probed with extraordinary energy resolution by polarization dependent high energy resolution X-ray absorption near edge structure (PD-HR-XANES) and compare these with predictions from quantum chemical Amsterdam density functional theory (ADF) and ab initio real space multiple-scattering Green's function based FEFF codes. The obtained results have fundamental value but also demonstrate an experimental approach, which offers great potential to benchmark and drive improvement in theoretical calculations of electronic structures of actinide elements.
authors.affiliation: Karlsruhe Institute of Technology , Institute for Nuclear Waste Disposal, P.O. Box 3640, 76021 Karlsruhe, Germany.
authors.forename: Tonya
authors.initials: T
authors.lastname: Vitova
authors.forename: Jennifer C
authors.initials: JC
authors.lastname: Green
authors.forename: Robert G
authors.initials: RG
authors.lastname: Denning
authors.forename: Matthias
authors.initials: M
authors.lastname: Löble
authors.forename: Kristina
authors.initials: K
authors.lastname: Kvashnina
authors.forename: Joshua J
authors.initials: JJ
authors.lastname: Kas
authors.forename: Kevin
authors.initials: K
authors.lastname: Jorissen
authors.forename: John J
authors.initials: JJ
authors.lastname: Rehr
authors.forename: Thomas
authors.initials: T
authors.lastname: Malcherek
authors.forename: Melissa A
authors.initials: MA
authors.lastname: Denecke