Hydrogen bond studies 70. ab initio calculations of some properties of water molecules in the free state and in solid hydrates

Equilibrium geometry, infrared frequencies and intensities, and electrostatic field gradients have been calculated for the free water molecule and water molecules in solid hydrates. The calculations have been performed within the MO-LCAO framework, using Gaussian expansions for the molecular orbitals. The values so obtained are compared to experimental values and found to be in good qualitative agreement.