| Autor: |
Sankari, A. (Anna), Stråhlman, C. (Christian), Sankari, R. (Rami), Partanen, L. (Leena), Laksman, J. (Joakim), Kettunen, J. A. (J. Antti), Galván, I. F. (Ignacio Fdez.), Lindh, R. (Roland), Malmqvist, P.-Å. (Per-Åke), Sorensen, S. L. (Stacey L.) |
| Jazyk: |
angličtina |
| Rok vydání: |
2020 |
| Popis: |
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. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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