Vinicius 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
- 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.
MetadatenAuthor details: | 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 KimbergORCiD |
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URN: | urn:nbn:de:kobv:517-opus4-436901 |
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DOI: | https://doi.org/10.25932/publishup-43690 |
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ISSN: | 1866-8372 |
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Title of parent work (German): | Postprints der Universität Potsdam Mathematisch-Naturwissenschaftliche Reihe |
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Publication series (Volume number): | Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe (781) |
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Publication type: | Postprint |
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Language: | English |
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Date of first publication: | 2019/11/26 |
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Publication year: | 2017 |
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Publishing institution: | Universität Potsdam |
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Release date: | 2019/11/26 |
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Tag: | auger spectrum; collapse; emission; fast dissociation; liquid water; raman-scattering; spectroscopy; states; vapor; vibrational structure |
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Issue: | 781 |
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Number of pages: | 17 |
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First page: | 19573 |
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Last Page: | 19589 |
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Source: | Physical chemistry, chemical physics 19 (2017) 30, S. 19573–19589 DOI: 10.1039/c7cp01215b |
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Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät |
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DDC classification: | 5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften |
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Peer review: | Referiert |
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Publishing method: | Open Access |
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Grantor: | Horizon 2020 |
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License (German): | CC-BY-NC-SA - Namensnennung, nicht kommerziell, Weitergabe zu gleichen Bedingungen 4.0 International |
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