Non-radiative decay and fragmentation in water molecules after 1a₁⁻¹4a₁ excitation and core ionization studied by electron-energy-resolved electron–ion coincidence spectroscopy
Sankari, Anna; Stråhlman, Christian; Sankari, Rami; Partanen, Leena; Laksman, Joakim; Kettunen, J. Antti; Galván, Ignacio Fdez.; Lindh, Roland; Malmqvist, Per-Åke; Sorensen, Stacey L. (2020-02-18)
Sankari, A., Stråhlman, C., Sankari, R., Partanen, L., Laksman, J., Kettunen, J.,Galván, I., Lindg, R., Malmqvist, P-Å. & Sorensen, S. (2020) Non-radiative decay and fragmentation in water molecules after 1a₁⁻¹4a₁. Journal of Chemical Physics, 152 (7), 074302. https://doi.org/10.1063/1.5141414
This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The article "Sankari, A., Stråhlman, C., Sankari, R., Partanen, L., Laksman, J., Kettunen, J.,Galván, I., Lindg, R., Malmqvist, P-Å. & Sorensen, S. (2020) Non-radiative decay and fragmentation in water molecules after 1a₁⁻¹4a₁." appeared in Journal of Chemical Physics, 152 (7), 074302, and may be found at https://doi.org/10.1063/1.5141414
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https://urn.fi/URN:NBN:fi-fe2020070947188
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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.
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