Electronic Levels of Excess Electrons in Liquid Water
journal contributionposted on 13.04.2017, 00:00 authored by Francesco Ambrosio, Giacomo Miceli, Alfredo Pasquarello
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 Å 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 V0 is inferred to lie at −0.97 eV with respect to the vacuum level.