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

Описание

Тип публикации: статья из журнала

Год издания: 2017

Идентификатор DOI: 10.1039/c7cp01215b

Аннотация: 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 statПоказать полностьюe 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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Издание

Журнал: PCCP: Physical Chemistry Chemical Physics

Выпуск журнала: Т. 19, № 30

Номера страниц: 19573-19589

ISSN журнала: 14639076

Издатель: Royal Society of Chemistry

Персоны

  • Vaz da Cruz V. (Theoretical Chemistry and Biology,Royal Institute of Technology)
  • Couto R.C. (Instituto de Química,Universidade Federal,Goiás Campus Samambaia)
  • Ågren H. (Institute of Nanotechnology,Spectroscopy and Quantum Chemistry,Siberian Federal University)
  • Gel'Mukhanov F. (Institute of Nanotechnology,Spectroscopy and Quantum Chemistry,Siberian Federal University)
  • Kimberg V. (Theoretical Chemistry and Biology,Royal Institute of Technology)
  • Ertan E. (Department of Physics,Stockholm University,AlbaNova University Center)
  • Odelius M. (Department of Physics,Stockholm University,AlbaNova University Center)
  • Guimarães F.F. (Instituto de Química,Universidade Federal,Goiás Campus Samambaia)
  • Eckert S. (Institut für Physik und Astronomie,Universität Potsdam)
  • Föhlisch A. (Institute for Methods and Instrumentation in Synchrotron Radiation Research G-ISRR,Helmholtz-Zentrum Berlin für Materialien und Energie)
  • Fondell M. (Institute for Methods and Instrumentation in Synchrotron Radiation Research G-ISRR,Helmholtz-Zentrum Berlin für Materialien und Energie)
  • Kennedy B. (Institute for Methods and Instrumentation in Synchrotron Radiation Research G-ISRR,Helmholtz-Zentrum Berlin für Materialien und Energie)
  • Pietzsch A. (Institute for Methods and Instrumentation in Synchrotron Radiation Research G-ISRR,Helmholtz-Zentrum Berlin für Materialien und Energie)
  • Dantz M. (Research Department Synchrotron Radiation and Nanotechnology,Paul Scherrer Institut)
  • Schmitt T. (Research Department Synchrotron Radiation and Nanotechnology,Paul Scherrer Institut)

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