25–28 Nov 2024
Fritz-Haber-Institut
Europe/Berlin timezone

2.MP.05 Radiationless decay spectrum of O 1s double core holes in liquid water

26 Nov 2024, 14:00
2h
Fritz-Haber-Institut

Fritz-Haber-Institut

MP Poster Session MP Poster Session

Speaker

Florian Trinter

Description

We present a combined experimental and theoretical investigation of the radiationless decay spectrum of an O 1s double core hole in liquid water. Our experiments were carried out using liquid-jet electron spectroscopy from cylindrical microjets of normal and deuterated water. The signal of the double-core-hole spectral fingerprints (hypersatellites) of liquid water is clearly identified, with an intensity ratio to Auger decay of singly charged O 1s of 0.0014(5). We observe a significant isotope effect between liquid H$_2$O and D$_2$O. For theoretical modeling, the Auger electron spectrum of the central water molecule in a water pentamer was calculated using an electronic-structure toolkit combined with molecular-dynamics simulations to capture the influence of molecular rearrangement within the ultrashort lifetime of the double core hole. We obtained the static and dynamic Auger spectra for H$_2$O, (H$_2$O)$_5$, D$_2$O, and (D$_2$O)$_5$, instantaneous Auger spectra at selected times after core-level ionization, and the symmetrized oxygen-hydrogen distance as a function of time after double core ionization for all four prototypical systems. We consider this observation of liquid-water double core holes as a new tool to study ultrafast nuclear dynamics.

Primary authors

Florian Trinter Dr Ludger Inhester (Center for Free-Electron Laser Science CFEL, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany) Dr Ralph Püttner (Fachbereich Physik, Freie Universität Berlin, Arnimallee 14, 14195 Berlin, Germany) Sebastian Malerz (Fritz-Haber-Institut der Max-Planck-Gesellschaft) Prof. Stephan Thürmer (Kyoto University) Dr Tatiana Marchenko (Sorbonne Université, CNRS, Laboratoire de Chimie Physique – Matière et Rayonnement, LCPMR, 75005 Paris, France) Prof. Maria Novella Piancastelli (Sorbonne Université, CNRS, Laboratoire de Chimie Physique – Matière et Rayonnement, LCPMR, 75005 Paris, France) Dr Marc Simon (Sorbonne Université, CNRS, Laboratoire de Chimie Physique – Matière et Rayonnement, LCPMR, 75005 Paris, France) Bernd Winter (FHI Berlin) Uwe Hergenhahn (Fritz-Haber-Institut der Max-Planck-Gesellschaft, Dept. MP)

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