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Unraveling the complex nature of the hydrated electron

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Details

Original languageEnglish
Pages (from-to)3071-3075
Number of pages5
JournalJournal of Physical Chemistry Letters
Volume3
Issue number20
DOIs
Publication statusPublished - 18 Oct 2012
Publication typeA1 Journal article-refereed

Abstract

The structure of the hydrated electron, which is a key species in radiative processes in water, has remained elusive. The traditional cavity model has been questioned recently, but the newly suggested picture of an electron delocalized over a region of enhanced water density is controversial. Here, we present results from ab initio molecular dynamics simulations, where not only the excess electron but also the valence electrons of the surrounding water molecules are described quantum mechanically. Unlike in previous one-electron pseudopotential calculations, many-electron interactions are explicitly accounted for. The present approach allows for partitioning of the electron solvated in liquid water into contributions from an inner cavity, neighboring water molecules, and a diffuse tail. We demonstrate that all three of these contributions are sizable and, consequently, important, which underlines the complex nature of the hydrated electron and warns against oversimplified interpretations based on pseudopotential models.

ASJC Scopus subject areas

Keywords

  • Chemical and Dynamical Processes in Solution, Liquids