Hydrogen bond studies: 79 . Correlation curves for properties of hydrogen bonded water molecules based on ab initio calculations

Abstract

Correlation curves have been derived from previous ab initio MO-LCAO-SCF calculations made on water molecules in hydrates. The OH-stretching frequency shifts have been correlated with: (a) ratios of the intensity of v̄ v OH for bonded water to that for free water, (b) shifts in the OH-distances and (c) quadrupole coupling constants for deuterium in D 2O. Shifts in quadrupole coupling constants are also correlated with shifts in OH-distances. Comparisons have been made with experimental data and the agreement is found to be satisfactory.