Isotope effects in dynamics of water isotopologues induced by core ionization at an x-ray free-electron laser

Guillemin, R.; Inhester, L.; Ilchen, M.; Mazza, T.; Boll, R.; Weber, Th; Eckart, S.; Grychtol, P.; Rennhack, N.; Marchenko, T.; Velasquez, N.; Travnikova, O.; Ismail, I.; Niskanen, J.; Kukk, E.; Trinter, F.; Gisselbrecht, M.; Feifel, R.; Sansone, G.; Rolles, D.; Martins, M.; Meyer, M.; Simon, M.; Santra, R.; Pfeifer, T.; Jahnke, T.; Piancastelli, M. N.

doi:10.1063/4.0000197

Title: Isotope effects in dynamics of water isotopologues induced by core ionization at an x-ray free-electron laser

Journal Article · 02 October 2023 · Structural Dynamics

DOI: https://doi.org/10.1063/4.0000197 · OSTI ID:2234041

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Sorbonne University, Centre National de la Recherche Scientifique (CNRS), Paris (France)
Deutsches Elektronen-Synchrotron DESY 2, Hamburg (Germany)
European XFEL 3, Schenefeld (Germany); Deutsches Elektronen-Synchrotron DESY 4, Hamburg (Germany)
European XFEL 3, Schenefeld (Germany)
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Goethe University, Frankfurt (Germany)
University of Turku (Finland)
Deutsches Elektronen-Synchrotron DESY 4, Hamburg (Germany); Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin (Germany)
Lund University (Sweden)
University of Gothenburg (Sweden)
Universität Freiburg, Freiburg (Germany)
Kansas State University, Manhattan, KS (United States)
University of Hamburg (Germany)
Deutsches Elektronen-Synchrotron DESY 2, Hamburg (Germany); University of Hamburg (Germany)
Max-Planck-Institut für Kernphysik, Heidelberg (Germany)

Dynamical response of water exposed to x-rays is of utmost importance in a wealth of science areas. We exposed isolated water isotopologues to short x-ray pulses from a free-electron laser and detected momenta of all produced ions in coincidence. By combining experimental results and theoretical modeling, we identify significant structural dynamics with characteristic isotope effects in H₂O²⁺, D₂O²⁺, and HDO²⁺, such as asymmetric bond elongation and bond-angle opening, leading to two-body or three-body fragmentation on a timescale of a few femtoseconds. A method to disentangle the sequences of events taking place upon the consecutive absorption of two x-ray photons is described. The obtained deep look into structural properties and dynamics of dissociating water isotopologues provides essential insights into the underlying mechanisms.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); German Research Foundation (DFG); German Federal Ministry of Education and Research (BMBF); French CNRS GotoXFEL; European Union's Horizon 2020; Max-Planck-Gesellschaft; USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB); Swedish Research Council; Knut and Alice Wallenberg Foundation

Grant/Contract Number:: AC02-05CH11231; SC0019451

OSTI ID:: 2234041

Journal Information:: Structural Dynamics, Journal Name: Structural Dynamics Journal Issue: 5 Vol. 10; ISSN 2329-7778

Publisher:: American Crystallographic Association/AIPCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Isotope effects in dynamics of water isotopologues induced by core ionization at an x-ray free-electron laser

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