The Effect of Intermolecular Interactions in Some Water Clusters and Hydrates of the Hydronium and Hydroxyl Ions, on their Polarisability and Hyperpolarisabilities. A Comparative Study

Abstract

The polarisability and hyperpolarisabilities of (H2O)n, H3O+ (H2O)n and OH- (H2O)n are computed by the CHF-PT-EB-CNDO method. The basis set has been optimized with respect to the polarisability and second hyperpolarisability of H2O. The effect of intermolecular interactions, in the water clusters and the hydrates of the ions on their polarisability and hyperpolarisabilities, and their variation with charge, shape and size of the aggregates is discussed.