Hydration of CH3HgOH and CH3HgCl compared to HgCl2, HgClOH, and Hg(OH)(2): A DFT microsolvation cluster approach

We address the aqueous microsolvation of the CH3HgCl and CH3HgOH molecules using a stepwise hydration scheme including up to 33 water molecules and compare our results with the previously studied HgCl2, HgClOH, and Hg(OH)(2) complexes. Optimized geometries and Gibbs free energies were obtained at th...

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Veröffentlicht in:	The Journal of chemical physics 2018-10, Vol.149 (14)
Hauptverfasser:	Amaro-Estrada, Jorge I., Hernandez-Cobos, Jorge, Saint-Martin, Humberto, Maron, Laurent, Ramirez-Solis, Alejandro
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical Physics Physics
Online-Zugang:	Volltext
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