1. Quantum molecular dynamics of the hydrated electron
John M. Herbert Ohio State University
We have developed a new, one-electron model of the aqueous electron, which is significantly more accurate than previous models. The model was parameterized using a long-range corrected (LRC) density functional, also developed as part of this work.
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Relative to earlier, non-polarizable models, the new model predicts qualitatively different structural and spectroscopic features, which appear to be consistent with experimental data.