Electronic Levels of Excess Electrons in Liquid Water

We provide a consistent description of the electronic levels associated with localized and delocalized excess electrons in liquid water by combining hybrid-functional molecular dynamics simulations with a grand canonical formulation of solutes in aqueous solution. The excess electron localizes in a cavity with an average radius of 1.8 angstrom and a majority coordination of five water molecules. The vertical binding energy, the optical s p transitions, and the adiabatic redox level are found to agree closely with their experimental counterparts. The energy level associated with electron delocalization V-0 is inferred to lie at -0.97 eV with respect to the vacuum level.


Published in:
Journal Of Physical Chemistry Letters, 8, 9, 2055-2059
Year:
2017
Publisher:
Washington, Amer Chemical Soc
ISSN:
1948-7185
Laboratories:




 Record created 2017-05-30, last modified 2018-12-03


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