期刊
JOURNAL OF CHEMICAL PHYSICS
卷 152, 期 7, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.5141414
关键词
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资金
- Swedish Research Council (VR)
- Academy of Finland
- Faculty of Science at Lund University
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(1)(-1) 4a(1) 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(1)(-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.
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