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A study of the water molecule using frequency control over nuclear dynamics in resonant X-ray scattering

Type of publication Peer-reviewed
Publikationsform Original article (peer-reviewed)
Author Vaz da Cruz Vinícius, Ertan Emelie, Couto Rafael C., Eckert Sebastian, Fondell Mattis, Dantz Marcus, Kennedy Brian, Schmitt Thorsten, Pietzsch Annette, Guimarães Freddy F., Ågren Hans, Gel'mukhanov Faris, Odelius Michael, Föhlisch Alexander, Kimberg Victor,
Project Coupled spin, charge and orbital dynamics of low-dimensional cuprates
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Original article (peer-reviewed)

Journal Physical Chemistry Chemical Physics
Volume (Issue) 19(30)
Page(s) 19573 - 19589
Title of proceedings Physical Chemistry Chemical Physics
DOI 10.1039/c7cp01215b


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.