Dynamics of the Bulk Hydrated Electron from Many‐Body Wave‐Function Theory

The structure of the hydrated electron is a matter of debate as it evades direct experimental observation owing to the short life time and low concentrations of the species. Herein, the first molecular dynamics simulation of the bulk hydrated electron based on correlated wave‐function theory provide...

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Veröffentlicht in:	Angewandte Chemie International Edition 2019-03, Vol.58 (12), p.3890-3893
Hauptverfasser:	Wilhelm, Jan, VandeVondele, Joost, Rybkin, Vladimir V.
Format:	Artikel
Sprache:	eng
Schlagworte:	ab initio molecular dynamics Bonding strength Cavities Communication Communications Electrons hydrated electrons Intermediates Low concentrations many-body electronic structure theory Molecular dynamics quantum chemistry radical chemistry Water Water chemistry
Online-Zugang:	Volltext
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