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

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dc.creatorCruz, Vinícius Vaz da
dc.creatorErtan, Emelie
dc.creatorCouto, Rafael Carvalho
dc.creatorEckert, Sebastian
dc.creatorFondell, Mattis
dc.creatorDantz, Marcus
dc.creatorKennedy, Brian
dc.creatorSchmitt, Thorsten
dc.creatorPietzsch, Annette
dc.creatorGuimarães, Freddy Fernandes
dc.creatorÅgren, Hans
dc.date.accessioned2024-01-04T13:51:16Z
dc.date.available2024-01-04T13:51:16Z
dc.date.issued2017-03-14
dc.description.abstractIn 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.
dc.identifier.citationCRUZ, Vinícius Vaz da et al. A study of the water molecule using frequency control over nuclear dynamics in resonant X-ray scattering. Physical Chemistry Chemical Physics, [s. l.], v. 19, n. 30, p. 19573-19589, 2017. DOI: 10.1039/C7CP01215B. Disponível em: https://pubs.rsc.org/en/content/articlelanding/2017/CP/C7CP01215B. Acesso em: 13 dez. 2023.
dc.identifier.doi10.1039/C7CP01215B
dc.identifier.issne- 1463-9084
dc.identifier.urihttp://repositorio.bc.ufg.br//handle/ri/24033
dc.language.isoeng
dc.publisher.countryGra-bretanha
dc.publisher.departmentInstituto de Química - IQ (RMG)
dc.rightsAcesso Aberto
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/
dc.titleA study of the water molecule using frequency control over nuclear dynamics in resonant X-ray scattering
dc.typeArtigo

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