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

  • 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.

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Author:Vinicius Vaz da CruzORCiD, Emelie ErtanORCiD, Rafael C. CoutoORCiD, Sebastian EckertORCiDGND, Mattis FondellORCiD, Marcus Dantz, Brian Kennedy, Thorsten Schmitt, Annette PietzschORCiD, Freddy F. Guimarães, Hans ÅgrenORCiD, Faris Gel'mukhanov, Michael OdeliusORCiD, Alexander FöhlischORCiDGND, Victor Kimberg
Parent Title (German):Postprints der Universität Potsdam Mathematisch-Naturwissenschaftliche Reihe
Series (Serial Number):Postprints der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe (781)
Document Type:Postprint
Date of first Publication:2019/11/26
Year of Completion:2017
Publishing Institution:Universität Potsdam
Release Date:2019/11/26
Tag:auger spectrum; collapse; emission; fast dissociation; liquid water; raman-scattering; spectroscopy; states; vapor; vibrational structure
First Page:19573
Last Page:19589
Source:Physical chemistry, chemical physics 19 (2017) 30, S. 19573–19589 DOI: 10.1039/c7cp01215b
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät
Dewey Decimal Classification:5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften
Peer Review:Referiert
Publication Way:Open Access
Grantor:Horizon 2020
Licence (German):License LogoCreative Commons - Namensnennung, Nicht kommerziell, Weitergabe zu gleichen Bedingungen 4.0 International