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• W2332874829 abstract "The optical spectrum of the hydrated (aqueous) electron, eaq–, is the primary observable by means of which this species is detected, monitored, and studied. In theoretical calculations, this spectrum has most often been simulated using one-electron models. Here, we present ab initio simulations of that spectrum in both bulk water and, for the first time, at the water/vapor interface, using density functional theory and its time-dependent variant. Our results indicate that this approach provides a reliable description, and quantitative agreement with the experimental spectrum for the bulk species is obtained using a “tuned” long-range corrected functional. The spectrum of the interfacial electron is found to be very similar to the bulk spectrum." @default.
• W2332874829 created "2016-06-24" @default.
• W2332874829 creator A5016432225 @default.
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• W2332874829 date "2014-03-13" @default.
• W2332874829 modified "2023-10-14" @default.
• W2332874829 title "Optical Spectroscopy of the Bulk and Interfacial Hydrated Electron from Ab Initio Calculations" @default.
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• W2332874829 doi "https://doi.org/10.1021/jp5004243" @default.
• W2332874829 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24576141" @default.
• W2332874829 hasPublicationYear "2014" @default.
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