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research article

Electronic Levels of Excess Electrons in Liquid Water

Ambrosio, Francesco  
•
Miceli, Giacomo  
•
Pasquarello, Alfredo  
2017
The Journal of Physical Chemistry Letters

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.

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Type
research article
DOI
10.1021/acs.jpclett.7b00699
Web of Science ID

WOS:000400885600022

Author(s)
Ambrosio, Francesco  
Miceli, Giacomo  
Pasquarello, Alfredo  
Date Issued

2017

Publisher

Amer Chemical Soc

Published in
The Journal of Physical Chemistry Letters
Volume

8

Issue

9

Start page

2055

End page

2059

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
Available on Infoscience
May 30, 2017
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/137886
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