SAMOP 2023 – wissenschaftliches Programm
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MO: Fachverband Molekülphysik
MO 21: Molecular Physics with X-rays
MO 21.3: Vortrag
Freitag, 10. März 2023, 11:30–11:45, F102
Tracking the birth of the solvated electron with x-rays — •Arturo Sopena Moros1, Ludger Inhester1, and Robin Santra1,2 — 1Center for Free-Electron Laser Science, DESY — 2Department of Physics, Universität Hamburg
The attention that the solvated electron, e−(aq), has received over the past half century, both from theory and experiment, is well justified due to its fundamental role in the chemistry of water. Its high reactivity and its role in radiation damage of DNA [1] have important implications in physics, chemistry, and biology. Albeit the apparent simplicity of this system, a unified picture of the solvation process remains elusive. In this theoretical study, we explore the capabilities of time-resolved x-ray absorption spectroscopy (XAS) as a new tool to investigate the ultrafast dynamics of the formation of the solvated electron.
We used classical and ring-polymer molecular dynamics together with a recently published neural network-based force field trained on MP2 electronic structure calculations [2] to simulate the evolution of an excess electron placed in bulk water. The simulations reveal that e−(aq) localizes in a cavity with a radius of 2.4 Å within 1.6 ps. For snapshots of the simulations, we have calculated the XAS using the ab-initio electronic structure toolkit XMOLECULE [3]. The calculations reveal that it is possible to trace the solvation dynamics of the electron in liquid water by inspecting distinct features in the time-resolved XAS.
[1] Chem. Rev. 112, 5553 (2012). [2] Nat. Commun. 12, 766 (2021). [3] Struct. Dyn. 2, 041707 (2015)