The H2O-H2O intermolecular central force potential of Lemberg and Stillinger is used to obtain optimal binding energy surfaces, vibrational frequencies, and bonding configurations of an adsorbed water monomer on a model basal plane of ice Ih. The monomer interacts (pairwise) with 50 molecules arranged in two layers of the unrelaxed bulk ice lattice. The results of calculations for three model surface sites of differing proton arrangement indicate the existence of diffusion barriers of the order of 2.5 kcal/mole and optimal monomer bonding sites at about 9 kcal/mole with nonepitaxial characteristics. Perspective computer-drawn plots of the optimal monomer binding energy surfaces and the center of mass height of the monomer over each of the three sites are shown. Similar diagrams showing the variations in the monomer dipole orientation along "walks" across the sites are also presented. Mean residence times and mean path lengths of the monomer diffusing over the model ice surface are estimated from the monomer vibrational modes and the estimated average diffusion barriers and binding energies. A sample diffusion path is discussed.
J. Kiefer and B. N. Hale, "The Water Monomer on the Basal Plane of Ice Iₕ: An Effective Pair, Central Force Potential Model of the Static Interaction," Journal of Chemical Physics, vol. 67, no. 7, pp. 3206 - 3213, American Institute of Physics (AIP), Oct 1977.
The definitive version is available at https://doi.org/10.1063/1.435235
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© 1977 American Institute of Physics (AIP), All rights reserved.
01 Oct 1977