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Density functional theory based molecular-dynamics study of aqueous iodide solvation



Density functional theory based molecular-dynamics study of aqueous iodide solvation



Journal of Chemical Physics 123(9): 94506



We study the solvation of iodide in water using density functional theory based molecular-dynamics simulations. Detailed analysis of the structural and dynamical properties of the first solvation shell is presented, showing a disruptive influence of the ion on the local water structure. Iodide-water hydrogen bonding is weak, compared to water-water hydrogen bonds. This effective repulsive ion-water interaction leads to the formation of a quite unstructured solvation shell. The dynamics of water molecules surrounding the iodide is relatively fast. The intramolecular structural and electronical properties of water molecules around the ion are not affected.

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Accession: 048732151

Download citation: RISBibTeXText

PMID: 16164352

DOI: 10.1063/1.2013209


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