000228658 001__ 228658
000228658 005__ 20181203024722.0
000228658 0247_ $$2doi$$a10.1021/acs.jpclett.7b00699
000228658 022__ $$a1948-7185
000228658 02470 $$2ISI$$a000400885600022
000228658 037__ $$aARTICLE
000228658 245__ $$aElectronic Levels of Excess Electrons in Liquid Water
000228658 260__ $$bAmer Chemical Soc$$c2017$$aWashington
000228658 269__ $$a2017
000228658 300__ $$a5
000228658 336__ $$aJournal Articles
000228658 520__ $$aWe 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.
000228658 700__ $$0248704$$g253870$$aAmbrosio, Francesco
000228658 700__ $$0245997$$g218918$$aMiceli, Giacomo
000228658 700__ $$aPasquarello, Alfredo$$g109250$$0241891
000228658 773__ $$j8$$tJournal Of Physical Chemistry Letters$$k9$$q2055-2059
000228658 909C0 $$xU10186$$0252232$$pCSEA
000228658 909CO $$pSB$$particle$$ooai:infoscience.tind.io:228658
000228658 917Z8 $$x109250
000228658 937__ $$aEPFL-ARTICLE-228658
000228658 973__ $$rREVIEWED$$sPUBLISHED$$aEPFL
000228658 980__ $$aARTICLE