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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 1a 4a 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 (1a ) 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.

the journal of chemical physics

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