TY  - JOUR
AU  - Trinter, Florian
AU  - Inhester, Ludger
AU  - Puettner, Ralph
AU  - Malerz, Sebastian
AU  - Thuermer, Stephan
AU  - Marchenko, Tatiana
AU  - Piancastelli, Maria Novella
AU  - Simon, Marc
AU  - Winter, Bernd
AU  - Hergenhahn, Uwe
TI  - Radiationless Decay Spectrum of O 1s Double Core Holes in Liquid Water
JO  - The journal of chemical physics
VL  - 160
IS  - 19
SN  - 0021-9606
CY  - Melville, NY
PB  - American Institute of Physics
M1  - PUBDB-2023-06495
SP  - 194503
PY  - 2024
N1  - H-20010092
AB  - 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.
LB  - PUB:(DE-HGF)16
C6  - 38747428
UR  - <Go to ISI:>//WOS:001227724400006
DO  - DOI:10.1063/5.0205994
UR  - https://bib-pubdb1.desy.de/record/597221
ER  -