SMALL CLUSTERS OF WATER-MOLECULES USING DENSITY-FUNCTIONAL THEORY

The geometries, interaction energies, and harmonic vibrational frequen cies of water clusters (with up to 8 molecules) have been studied usin g density functional theory (DFT) at the gradient corrected level, The water monomer and water dimer calculations have been used as benchmar ks to investigate different choices for basis sets and density functio nals. Our results for larger clusters agree with both available high-l evel ab initio calculations and experimental information, The calculat ions of the vibrational frequencies and IR absorption intensities for the larger clusters, for which no other reliable quantum-chemical calc ulation is available, are presented to facilitate the frequency assign ment of experimental spectra.