Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 118, Issue 35, Pages 7507-7515Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp5004243
Keywords
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Funding
- U.S. National Science Foundation [CHE-0748448]
- Ohio Supercomputer Center [PAA-0003]
- Czech Science Foundation [P208/12/G016]
- Academy of Sciences
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1300603, 0748448] Funding Source: National Science Foundation
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The optical spectrum of the hydrated (aqueous) electron, e(aq)(-), 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.
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