TUTCRIS - Tampereen teknillinen yliopisto

TUTCRIS

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

Tutkimustuotosvertaisarvioitu

Yksityiskohdat

AlkuperäiskieliEnglanti
Sivut7507-7515
Sivumäärä9
JulkaisuJournal of Physical Chemistry A
Vuosikerta118
Numero35
DOI - pysyväislinkit
TilaJulkaistu - 4 syyskuuta 2014
OKM-julkaisutyyppiA1 Alkuperäisartikkeli

Tiivistelmä

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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