Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 132, Issue 29, Pages 10000-10002Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja1042484
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Funding
- National Science Foundation [CHE-0748448]
- Ohio Supercomputer Center [PAS-0291]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [0748448] Funding Source: National Science Foundation
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The electronic absorption spectrum of the aqueous electron in bulk water has been simulated using long-range-corrected time-dependent density functional theory as well as mixed quantum/classical molecular dynamics based on a one-electron model in which electron water polarization is treated self-consistently. Both methodologies suggest that the high-energy Lorentzian tail that is observed experimentally arises mostly from delocalized bound-state excitations of the electron rather than bound-to-continuum excitations, as is usually assumed. Excited states in the blue tail are bound only by polarization of the solvent electron density. These findings have potentially important ramifications for understanding electron localization in polar condensed media as well as biological radiation damage arising from dissociative electron attachment.
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