Dresden 2026 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 23: Focus Session: Water – from Atmosphere to Space II (joint session CPP/DY)

CPP 23.5: Talk

Tuesday, March 10, 2026, 12:15–12:30, ZEU/LICH

Distinguishing cavity and non-cavity solvation structures of the hydrated electron — •Sy Dat Ho and Benjamin Philipp Fingerhut — Department of Chemistry and Centre for NanoScience, Ludwig-Maximilians-Universität München, 81377 München, Germany

Solvated electrons in water are prototypical low-dimensional quantum systems that are coupled to a fluctuating, many-body environment. However, their hydration structure is still a matter of debate, with both cavity and non-cavity models having been suggested. First-principles molecular dynamics simulations are performed of excess-electron localization in liquid water, using hybrid-meta-GGA and hybrid-GGA density functionals that accurately reproduce bulk water structure. Perturbations to the local hydrogen bond structure of water due to interaction with the excess charge are identified, giving rise to specific signatures in transient radial distribution functions. These patterns are then compared with preliminary liquid-phase MeV-UED data obtained during an early science campaign at SLAC. In order to distinguish the structural changes induced by excess electrons in the diffraction patterns, long-time simulations at an unprecedented level of theory are required in order to minimise statistical noise. Our results clarify the coupling of hydrated electrons to solvent fluctuations and provide microscopic insight into polaron formation in disordered condensed phases.

Keywords: first-principles molecular dynamics; solvated electron; ultrafast electron diffraction; water structure and dynamics