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 Santra

[BibTeX]https://www.dpg-verhandlungen.de/year/2018/conference/erlangen/part/mo/session/8/contribution/5

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.

Tags: XMOLECULE, H2O, CREXIM, frustrated absorption, XFEL, CFEL, DESY