Journal Article

PUBDB-2023-06495

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Radiationless Decay Spectrum of O 1s Double Core Holes in Liquid Water

Trinter, F. (Corresponding author)Extern*XFEL.EU* ; Inhester, L. (Corresponding author)CFEL*Extern*XFEL.EU*DESY* ; Puettner, R.Extern*XFEL.EU* ; Malerz, S.Extern* ; Thuermer, S.Extern* ; Marchenko, T.Extern* ; Piancastelli, M. N.Extern* ; Simon, M.Extern* ; Winter, B.Extern* ; Hergenhahn, U. (Corresponding author)Extern*

2024
American Institute of Physics Melville, NY

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Please use a persistent id in citations: doi:10.1063/5.0205994  doi:10.3204/PUBDB-2023-06495

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.

Note: H-20010092

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Contributing Institute(s):

1. FS-CFEL-3 (CFEL-DESYT)
2. CFEL-Theory (FS-CFEL-3)

Research Program(s):

1. 631 - Matter – Dynamics, Mechanisms and Control (POF4-631) (POF4-631)
2. 6G3 - PETRA III (DESY) (POF4-6G3) (POF4-6G3)
3. DFG project G:(GEPRIS)509471550 - Dynamik photoionisations-induzierter Prozesse in laser-präparierten Molekülen in der Gasphase und der wässrigen Phase (509471550) (509471550)
4. DFG project G:(GEPRIS)390715994 - EXC 2056: CUI: Advanced Imaging of Matter (390715994) (390715994)
5. FS-Proposal: I-20180132 (I-20180132) (I-20180132)
6. FS-Proposal: II-20180012 (II-20180012) (II-20180012)
7. FS-Proposal: I-20200356 (I-20200356) (I-20200356)
8. SMART-X - Study of carrier transport in MAterials by time-Resolved specTroscopy with ultrashort soft X-ray light (860553) (860553)
9. AQUACHIRAL - Chiral aqueous-phase chemistry (883759) (883759)
10. DFG project G:(GEPRIS)194651731 - EXC 1074: Hamburger Zentrum für ultraschnelle Beobachtung (CUI): Struktur, Dynamik und Kontrolle von Materie auf atomarer Skala (194651731) (194651731)

Experiment(s):

1. PETRA Beamline P04 (PETRA III)

Appears in the scientific report 2023

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; Essential Science Indicators ; IF < 5 ; JCR ; National-Konsortium ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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