Vinicius Vaz da Cruz, Emelie Ertan, Rafael C. Couto, Sebastian Eckert, Mattis Fondell, Marcus Dantz, Brian Kennedy, Thorsten Schmitt, Annette Pietzsch, Freddy F. Guimaraes, Hans Ågren, 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.
Metadaten| Author details: | Vinicius Vaz da CruzORCiD, Emelie Ertan, Rafael C. Couto, Sebastian EckertORCiDGND, Mattis FondellORCiD, Marcus Dantz, Brian Kennedy, Thorsten Schmitt, Annette PietzschORCiD, Freddy F. Guimaraes, Hans ÅgrenORCiD, Michael OdeliusORCiD, Alexander FöhlischORCiDGND, Victor KimbergORCiD |
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| DOI: | https://doi.org/10.1039/c7cp01215b |
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| ISSN: | 1463-9076 |
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| ISSN: | 1463-9084 |
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| Pubmed ID: | https://pubmed.ncbi.nlm.nih.gov/28352891 |
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| Title of parent work (English): | Physical chemistry, chemical physics : a journal of European Chemical Societies |
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| Publisher: | Royal Society of Chemistry |
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| Place of publishing: | Cambridge |
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| Publication type: | Article |
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| Language: | English |
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| Year of first publication: | 2017 |
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| Publication year: | 2017 |
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| Release date: | 2020/04/20 |
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| Volume: | 19 |
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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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| Funding institution: | Swedish Research Council; Knut and Alice Wallenberg foundation [KAW-2013.0020]; Carl Tryggers foundation (CTS) [15:266]; Russian Federation Ministry of Education and Science for Siberian Federal University [3.2662.2017]; Swiss National Science Foundation within the D-A-CH programme (SNSF Research Grant) [200021L 141325]; ERC-ADG-Advanced Investigator EDAX under the Horizon 2020 EU Framework, Programme for Research and Innovation [669531]; Helmholtz Virtual |
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| Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Physik und Astronomie |
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| Peer review: | Referiert |
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