An analysis of the hydrogen bond in ice

Abstract

In this study, the total self-consistent field binding energy of a small ice cluster is estimated as the sum of two- and three-body interaction terms. The energy of each term is analyzed using the Morokuma method. Counterpoise calculations were performed to estimate the basis set superposition errors. Additional calculations were done to determine the correlation energy contribution to the total binding energy. Results show that the nearest-neighbor two-body components contribute most to the total binding energy, but also that the contiguous three-body terms must be included to reproduce the total binding energy of the system.