2022
DOI: 10.26434/chemrxiv-2022-qmhlj-v2
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Evidence for water antibonding orbital mixing in the hydrated electron from its oxygen 1s X-ray absorption spectrum

Abstract: The X-ray absorption spectrum (XAS) of the hydrated electron (e−(aq)) has been simulated using time- dependent density functional theory with a quantum mechanics/molecular mechanics description. A unique XAS peak at 533 eV is observed with an energy and intensity in quantitative agreement with recent time-resolved experiments, allowing its definitive assignment as arising from water O1s transitions to the singly occupied molecular orbital (SOMO) in which the excess electron resides. The transitions acquire osc… Show more

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