Erlangen 2022 – scientific programme
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MO: Fachverband Molekülphysik
MO 10: XUV-spectroscopy
MO 10.5: Talk
Wednesday, March 16, 2022, 11:30–11:45, MO-H6
Revealing ultrafast proton transfer dynamics in ionized aqueous urea solution through time-resolved x-ray absorption spectra and ab initio simulations — •Yashoj Shakya1,2, Ludger Inhester1, Zhong Yin3, Yi-Ping Chang4, Tadas Balčiunas4, Jean-Pierre Wolf4, Hans Jakob Wörner3, and Robin Santra1,2,5 — 1Center for Free-Electron Laser Science, DESY, Hamburg, Germany — 2Department of Physics, Universität Hamburg, Hamburg, Germany — 3Laboratory for Physical Chemistry, ETH Zürich, Zürich, Switzerland — 4GAP-Biophotonics, Université de Genève, Geneva, Switzerland — 5Hamburg Centre for Ultrafast Imaging, Hamburg, Germany
Probing the early dynamics of chemical systems following ionization is essential for our understanding of radiation damage. Time-resolved x-ray absorption spectroscopy (TRXAS) on a femtosecond timescale can provide crucial insights into the ultrafast processes occurring upon ionization due to its element-specificity. However, to get a clear interpretation of the dynamical features in the spectra, one often has to reply on theoretical simulations.
In this theoretical study, we investigate the response of urea in 10M aqueous solution to ionizing radiation and how it can be probed via TRXAS. We are able to interpret the temporal variation in the carbon K-edge resonance signal as an effect of proton transfer between two hydrogen bonded ureas through our ab initio simulations. Our results are in good agreement with recent pump-probe experiments on 10 M aqueous urea solution.