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Physical Chemistry Chemical Physics

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

Authors: Vinícius Vaz da Cruz; Emelie Ertan; Rafael C. Couto; Sebastian Eckert; Mattis Fondell; Marcus Dantz; Brian Kennedy; Thorsten Schmitt; Annette Pietzsch; Freddy F. Guimarães; Hans Ågren; Faris Gel’mukhanov; Michael Odelius; Alexander Föhlisch; Victor Kimberg

Publication Date: -0001-11-30  Article ASAP

In this combined theoretical and experimental study we report a full analysis of the resonant inelastic X-ray scattering spectra (RIXS) of H2O, D2O and HDO. We demonstrate that there is an inherent capability for the electronically-elastic RIXS 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 it 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 great detail the mode coupling, mode localization and anharmonicity in the studied systems.  Read more