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Optical spectroscopy of the bulk and interfacial hydrated electron from ab initio calculations

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Details

Original languageEnglish
Pages (from-to)7507-7515
Number of pages9
JournalJournal of Physical Chemistry A
Volume118
Issue number35
DOIs
Publication statusPublished - 4 Sep 2014
Publication typeA1 Journal article-refereed

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. (Figure Presented).

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