A study of the water molecule using frequency control over nuclear dynamics in resonant X-ray scattering
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2017-03-14
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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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CRUZ, 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.