Hydroxide trapped in the interior of ice: a computational study

Lukasz Cwiklik; Victoria Buch

doi:10.1039/B820031A

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Physical Chemistry Chemical Physics

Issue 9, 2009

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Hydroxide trapped in the interior of ice: a computational study

Lukasz Cwiklik and Victoria Buch

Phys. Chem. Chem. Phys., 2009, 11, 1294-1296

DOI: 10.1039/B820031A
Received 10 Nov 2008, Accepted 19 Dec 2008
First published on the web 15 Jan 2009

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Abstract
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A new configuration is proposed for trapping of the hydroxide impurity in ice and in this “off-the-lattice” configuration, OH⁻ accepts four hydrogen bonds, and, since its H atom is pointing towards a cavity in the structure, it does not donate any hydrogen bond and this configuration is proposed to account for relatively low proton activity in hydroxide-rich ice systems, as observed in isotopic exchange experiments.

Supplementary Info

Results obtained for clusters with 38 water molecules.Calculations of transition energy barrier in 7 water clusters.Details of molecular dynamics calculations.
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Physical Chemistry Chemical Physics

Hydroxide trapped in the interior of ice: a computational study

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