期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 8, 期 9, 页码 2055-2059出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.7b00699
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资金
- Swiss National Science Foundation [200020-152799]
- Swiss National Science Foundation (SNF) [200020_152799] Funding Source: Swiss National Science Foundation (SNF)
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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