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

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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.

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

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Publication details

The article was received on 23 Feb 2017, accepted on 14 Mar 2017 and first published on 14 Mar 2017


Article type: Paper
DOI: 10.1039/C7CP01215B
Citation: Phys. Chem. Chem. Phys., 2017, Advance Article
  • Open access: Creative Commons BY-NC license
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    A study of the water molecule using frequency control over nuclear dynamics in resonant X-ray scattering

    V. Vaz da Cruz, E. Ertan, R. C. Couto, S. Eckert, M. Fondell, M. Dantz, B. Kennedy, T. Schmitt, A. Pietzsch, F. F. Guimarães, H. Ågren, F. Gel'mukhanov, M. Odelius, A. Föhlisch and V. Kimberg, Phys. Chem. Chem. Phys., 2017, Advance Article , DOI: 10.1039/C7CP01215B

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