title: Hydroxide trapped in the interior of ice: a computational study.
abstract: 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.
authors.affiliation: Fritz Haber Research Center for Molecular Dynamics, Institute of Chemistry, The Hebrew University of Jerusalem, 91904 Jerusalem, Israel. lukasz@fh.huji.ac.il
authors.forename: Lukasz
authors.initials: L
authors.lastname: Cwiklik
authors.forename: Victoria
authors.initials: V
authors.lastname: Buch