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Electron spectra of a water molecule irradiated by an x-ray free-electron laser pulse
Julia M. Schäfer, Ludger Inhester, Sang-Kil Son, Reinhold F. Fink, and Robin SantraDPG Spring Meeting of the Section AMOP
(German Physical Society, Erlangen, Germany, March 4-9, 2018)
With the high intensity X-ray light that is generated by X-ray free-electron lasers (XFELs) molecular samples can be ionized many times. We investigate the spectrum of electrons emitted from molecules exposed to these intense X-ray pulses. Calculated photoelectron and Auger electron spectra are presented for a single water molecule that reaches through repeated ionization steps many electronic hole configurations. The rich details in the spectra depend in a non-intuitive way on X-ray pulse parameters. We discuss how the observed trends can be explained by the competition of microscopic electronic processes. A detailed comparison between spectra calculated for independent atoms and spectra calculated for molecules is made. Our results demonstrate how multiple X-ray ionization related effects like Charge-Rearrangement-Enhanced X-ray Ionization in Molecules (CREXIM) and frustrated absorption manifest themselves in the electron spectra.
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