Hydration of the sulfate dianion in cold nanodroplets: SO 4 2− (H 2 O) 12 and SO 4 2− (H 2 O) 13

The structures, energetics and infrared spectra of SO 4 2− (H 2 O) 12 and SO 4 2− (H 2 O) 13 have been investigated by a combination of classical polarizable molecular dynamics and static quantum chemical calculations. Snapshots extracted from MD trajectories were used as inputs for local DFT optimi...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2015, Vol.17 (39), p.25935-25945
Hauptverfasser:	Thaunay, Florian, Clavaguéra, Carine, Ohanessian, Gilles
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical Sciences or physical chemistry Theoretical and
Online-Zugang:	Volltext
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