title: Structural and dynamical properties of chlorinated hydrocarbons studied with resonant inelastic x-ray scattering.
abstract: We present a theoretical and experimental study of resonant inelastic x-ray scattering on a large group of chlorinated hydrocarbons: CH3Cl, CH2Cl2, CHCl3, CCl4, CH3CH2Cl, ClCH2CH2Cl, CH3CHCl2, CH3CCl3, C2H2Cl2-iso, C2H2Cl2-cis, C2H2Cl2-trans, and C6H5Cl. Differences in structural and dynamical properties of the molecules generated by diverse chemical environments are observed in the measured Cl(K(α)) spectral maps as well as in the Cl(K) total fluorescence yield spectra. The energy position, relative intensity, and the width of the Franck-Condon distribution of low-lying σ* and π* resonances are extracted by a fitting procedure taking into account the experimental broadening. The theoretical values obtained with the transition potential and Δ Kohn-Sham methods are in good agreement with the experimental parameters indicating subtle differences due to variations in the molecular structure.
authors.affiliation: Jožef Stefan Institute, Jamova Cesta 39, SI-1000 Ljubljana, Slovenia.
authors.forename: R
authors.initials: R
authors.lastname: Bohinc
authors.affiliation: Jožef Stefan Institute, Jamova Cesta 39, SI-1000 Ljubljana, Slovenia.
authors.forename: M
authors.initials: M
authors.lastname: Žitnik
authors.affiliation: Jožef Stefan Institute, Jamova Cesta 39, SI-1000 Ljubljana, Slovenia.
authors.forename: K
authors.initials: K
authors.lastname: Bučar
authors.affiliation: Jožef Stefan Institute, Jamova Cesta 39, SI-1000 Ljubljana, Slovenia.
authors.forename: M
authors.initials: M
authors.lastname: Kavčič
authors.affiliation: CNRS, UMR 7614, Laboratoire de Chimie Physique-Matiére et Rayonnement, F-75005 Paris, France.
authors.forename: S
authors.initials: S
authors.lastname: Carniato
authors.affiliation: CNRS, UMR 7614, Laboratoire de Chimie Physique-Matiére et Rayonnement, F-75005 Paris, France.
authors.forename: L
authors.initials: L
authors.lastname: Journel
authors.affiliation: CNRS, UMR 7614, Laboratoire de Chimie Physique-Matiére et Rayonnement, F-75005 Paris, France.
authors.forename: R
authors.initials: R
authors.lastname: Guillemin
authors.affiliation: CNRS, UMR 7614, Laboratoire de Chimie Physique-Matiére et Rayonnement, F-75005 Paris, France.
authors.forename: T
authors.initials: T
authors.lastname: Marchenko
authors.affiliation: CNRS, UMR 7614, Laboratoire de Chimie Physique-Matiére et Rayonnement, F-75005 Paris, France.
authors.forename: E
authors.initials: E
authors.lastname: Kawerk
authors.affiliation: CNRS, UMR 7614, Laboratoire de Chimie Physique-Matiére et Rayonnement, F-75005 Paris, France.
authors.forename: M
authors.initials: M
authors.lastname: Simon
authors.affiliation: Research Centre for Molecular Materials, University of Oulu, P.O. Box 3000, FIN-90014 Oulu, Finland.
authors.forename: W
authors.initials: W
authors.lastname: Cao