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