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@ARTICLE{Trinter:597221,
      author       = {Trinter, Florian and Inhester, Ludger and Puettner, Ralph
                      and Malerz, Sebastian and Thuermer, Stephan and Marchenko,
                      Tatiana and Piancastelli, Maria Novella and Simon, Marc and
                      Winter, Bernd and Hergenhahn, Uwe},
      title        = {{R}adiationless {D}ecay {S}pectrum of {O} 1s {D}ouble
                      {C}ore {H}oles in {L}iquid {W}ater},
      journal      = {The journal of chemical physics},
      volume       = {160},
      number       = {19},
      issn         = {0021-9606},
      address      = {Melville, NY},
      publisher    = {American Institute of Physics},
      reportid     = {PUBDB-2023-06495},
      pages        = {194503},
      year         = {2024},
      note         = {H-20010092},
      abstract     = {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.},
      cin          = {CFEL-DESYT / FS-CFEL-3},
      ddc          = {530},
      cid          = {I:(DE-H253)CFEL-DESYT-20160930 /
                      I:(DE-H253)FS-CFEL-3-20120731},
      pnm          = {631 - Matter – Dynamics, Mechanisms and Control
                      (POF4-631) / 6G3 - PETRA III (DESY) (POF4-6G3) / DFG project
                      G:(GEPRIS)509471550 - Dynamik photoionisations-induzierter
                      Prozesse in laser-präparierten Molekülen in der Gasphase
                      und der wässrigen Phase (509471550) / DFG project
                      G:(GEPRIS)390715994 - EXC 2056: CUI: Advanced Imaging of
                      Matter (390715994) / FS-Proposal: I-20180132 (I-20180132) /
                      FS-Proposal: II-20180012 (II-20180012) / FS-Proposal:
                      I-20200356 (I-20200356) / SMART-X - Study of carrier
                      transport in MAterials by time-Resolved specTroscopy with
                      ultrashort soft X-ray light (860553) / AQUACHIRAL - Chiral
                      aqueous-phase chemistry (883759) / DFG project
                      G:(GEPRIS)194651731 - EXC 1074: Hamburger Zentrum für
                      ultraschnelle Beobachtung (CUI): Struktur, Dynamik und
                      Kontrolle von Materie auf atomarer Skala (194651731)},
      pid          = {G:(DE-HGF)POF4-631 / G:(DE-HGF)POF4-6G3 /
                      G:(GEPRIS)509471550 / G:(GEPRIS)390715994 /
                      G:(DE-H253)I-20180132 / G:(DE-H253)II-20180012 /
                      G:(DE-H253)I-20200356 / G:(EU-Grant)860553 /
                      G:(EU-Grant)883759 / G:(GEPRIS)194651731},
      experiment   = {EXP:(DE-H253)P-P04-20150101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {38747428},
      UT           = {WOS:001227724400006},
      doi          = {10.1063/5.0205994},
      url          = {https://bib-pubdb1.desy.de/record/597221},
}