Non-radiative decay and fragmentation in water molecules after 1a1-14a1 excitation and core ionization studied by electron-energy-resolved electron-ion coincidence spectroscopy

Anna Sankari, Christian Stråhlman, Rami Sankari, Leena Partanen, Joakim Laksman, J. Antti Kettunen, Ignacio Fdez Galván, Roland Lindh, Per Åke Malmqvist, Stacey L. Sorensen

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Abstract

In this paper, we examine decay and fragmentation of core-excited and core-ionized water molecules combining quantum chemical calculations and electron-energy-resolved electron-ion coincidence spectroscopy. The experimental technique allows us to connect electronic decay from core-excited states, electronic transitions between ionic states, and dissociation of the molecular ion. To this end, we calculate the minimum energy dissociation path of the core-excited molecule and the potential energy surfaces of the molecular ion. Our measurements highlight the role of ultra-fast nuclear motion in the 1a1-14a1 core-excited molecule in the production of fragment ions. OH+ fragments dominate for spectator Auger decay. Complete atomization after sequential fragmentation is also evident through detection of slow H+ fragments. Additional measurements of the non-resonant Auger decay of the core-ionized molecule (1a1-1) to the lower-energy dication states show that the formation of the OH+ + H+ ion pair dominates, whereas sequential fragmentation OH+ + H+ → O + H+ + H+ is observed for transitions to higher dication states, supporting previous theoretical investigations.

Original languageEnglish
Article number074302
JournalJournal of Chemical Physics
Volume152
Issue number7
DOIs
Publication statusPublished - 2020 Feb 21

Subject classification (UKÄ)

  • Physical Chemistry

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