title: A study of the water molecule using frequency control over nuclear dynamics in resonant X-ray scattering.
abstract: In this combined theoretical and experimental study we report a full analysis of the resonant inelastic X-ray scattering (RIXS) spectra of H2O, D2O and HDO. We demonstrate that electronically-elastic RIXS has an inherent capability to map the potential energy surface and to perform vibrational analysis of the electronic ground state in multimode systems. We show that the control and selection of vibrational excitation can be performed by tuning the X-ray frequency across core-excited molecular bands and that this is clearly reflected in the RIXS spectra. Using high level ab initio electronic structure and quantum nuclear wave packet calculations together with high resolution RIXS measurements, we discuss in detail the mode coupling, mode localization and anharmonicity in the studied systems.
authors.affiliation: Theoretical Chemistry and Biology, Royal Institute of Technology, 10691 Stockholm, Sweden. kimberg@kth.se.
authors.forename: Vinícius
authors.initials: V
authors.lastname: Vaz da Cruz
authors.forename: Emelie
authors.initials: E
authors.lastname: Ertan
authors.forename: Rafael C
authors.initials: RC
authors.lastname: Couto
authors.forename: Sebastian
authors.initials: S
authors.lastname: Eckert
authors.forename: Mattis
authors.initials: M
authors.lastname: Fondell
authors.forename: Marcus
authors.initials: M
authors.lastname: Dantz
authors.forename: Brian
authors.initials: B
authors.lastname: Kennedy
authors.forename: Thorsten
authors.initials: T
authors.lastname: Schmitt
authors.forename: Annette
authors.initials: A
authors.lastname: Pietzsch
authors.forename: Freddy F
authors.initials: FF
authors.lastname: Guimarães
authors.forename: Hans
authors.initials: H
authors.lastname: Ågren
authors.forename: Faris
authors.initials: F
authors.lastname: Gel'mukhanov
authors.forename: Michael
authors.initials: M
authors.lastname: Odelius
authors.forename: Alexander
authors.initials: A
authors.lastname: Föhlisch
authors.forename: Victor
authors.initials: V
authors.lastname: Kimberg