%0 Journal Article
%A Trinter, Florian
%A Inhester, Ludger
%A Puettner, Ralph
%A Malerz, Sebastian
%A Thuermer, Stephan
%A Marchenko, Tatiana
%A Piancastelli, Maria Novella
%A Simon, Marc
%A Winter, Bernd
%A Hergenhahn, Uwe
%T Radiationless Decay Spectrum of O 1s Double Core Holes in Liquid Water
%J The journal of chemical physics
%V 160
%N 19
%@ 0021-9606
%C Melville, NY
%I American Institute of Physics
%M PUBDB-2023-06495
%P 194503
%D 2024
%Z H-20010092
%X 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<sub>2</sub>O and D<sub>2</sub>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<sub>2</sub>O, (H<sub>2</sub>O)<sub>5</sub>, D<sub>2</sub>O, and (D<sub>2</sub>O)<sub>5</sub>, 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.
%F PUB:(DE-HGF)16
%9 Journal Article
%$ 38747428
%U <Go to ISI:>//WOS:001227724400006
%R 10.1063/5.0205994
%U https://bib-pubdb1.desy.de/record/597221