2010
DOI: 10.1063/1.3490479
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A one-electron model for the aqueous electron that includes many-body electron-water polarization: Bulk equilibrium structure, vertical electron binding energy, and optical absorption spectrum

Abstract: Previously, we reported an electron-water pseudopotential designed to be used in conjunction with a polarizable water model, in order to describe the hydrated electron [L. D. Jacobson et al., J. Chem. Phys. 130, 124115 (2009)]. Subsequently, we found this model to be inadequate for the aqueous electron in bulk water, and here we report a reparametrization of the model. Unlike the previous model, the current version is not fit directly to any observables; rather, we use an ab initio exchange-correlation potenti… Show more

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Cited by 103 publications
(252 citation statements)
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References 113 publications
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“…18,39,53,57,58,59,60,61 The TuriBorgis (TB) model 53 used in the present study has provided a consistent microscopic picture and a semi-quantitative agreement with experiment. 22,43,53,62,63,64 .…”
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confidence: 58%
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“…18,39,53,57,58,59,60,61 The TuriBorgis (TB) model 53 used in the present study has provided a consistent microscopic picture and a semi-quantitative agreement with experiment. 22,43,53,62,63,64 .…”
mentioning
confidence: 58%
“…This is the main motivation for using the TB potential in the present study. Two other models have been proposed more recently, the one by the Herbert group, 61 the other by Schwartz and his co-workers. 39 The Jacobson-Herbert (JH) model employs a polarizable water potential and rigid water molecules providing good agreement with experiment and moderately high-level ab initio calculations.…”
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confidence: 99%
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“…The closer match between the bulk simulations 6 , when compared to the ab initio simulations, as well as to most of the one-electron pseudopotentials in the aqueous bulk. The coordination number of water molecules in the first solvent shell as calculated with the above methodologies is typically about four [43][44][45]. The first peak of the radial distribution of oxygen atoms around the center of the spin density from the AIMD simulations is located at 2.5 Å, while the corresponding distance of the oxygen atoms of all water molecules is 2.8 Å for e − (H 2 O) 4 and 3.0 Å for e − (H 2 O) 6 .…”
Section: Embedded Cluster Models For E − Aqmentioning
confidence: 99%