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BibTeX file of [Schaefer18] [show it without abstract]

@article{Schaefer18, author={Julia M. Sch{\"a}fer and Ludger Inhester and Sang-Kil Son and Reinhold F. Fink and Robin Santra}, title={Electron and fluorescence spectra of a water molecule irradiated by an x-ray free-electron laser pulse}, journal={Phys. Rev. A}, volume={97}, pages={053415}, year={2018}, keywords={XMOLECULE; Auger; fluorescence; photoionization; H2O; CREXIM; frustrated absorption; XFEL; CFEL; DESY;}, url={https://doi.org/10.1103/PhysRevA.97.053415}, doi={10.1103/PhysRevA.97.053415}, abstract={With the highly intense x-ray light generated by x-ray free-electron lasers (XFELs), molecular samples can be ionized many times in a single pulse. Here we report on a computational study of molecular spectroscopy at the high x-ray intensity provided by XFELs. Calculated photoelectron, Auger electron, and x-ray fluorescence spectra are presented for a single water molecule that reaches many electronic hole configurations through repeated ionization steps. The rich details shown in the spectra depend on the x-ray pulse parameters in a nonintuitive way. We discuss how the observed trends can be explained by the competition of microscopic electronic transition processes. A detailed comparison between spectra calculated within the independent-atom model and within the molecular-orbital framework highlights the chemical sensitivity of the spectral lines of multiple-hole configurations. Our results demonstrate how x-ray multiphoton ionization-related effects such as charge-rearrangement-enhanced x-ray ionization of molecules and frustrated absorption manifest themselves in the electron and fluorescence spectra.} }

Julia M. Schäfer, Ludger Inhester, Sang-Kil Son, Reinhold F. Fink, and Robin Santra, Electron and fluorescence spectra of a water molecule irradiated by an x-ray free-electron laser pulse, Phys. Rev. A 97, 053415 (2018)

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[abstract]

doi:10.1103/PhysRevA.97.053415

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