Structural Mathematical Models Describing Water Clusters

Abstract

In this review it is reported about the research on the structure of intermolecular water cyclic associates (clusters) with general formula (?₂?)_n and their charged ionic clusters [(?₂?)_n]⁺ and [(?₂?)_n]^- by means of computer modeling and spectroscopy methods as ¹?-NMR, IR-spectroscopy, DNES, EXAFS-spectroscopy, X-Ray and neurons diffraction. The computer calculation of polyhedral nanoclusters (?₂?)_n, where n = 3–20 are carried out. Based on this data the main structural mathematical models describing water structure (quasicrystalline, continuous, fractal, fractal-clathrate) have been examined and some important physical characteristics were obtained. The average energy of hydrogen bonding between ?₂? molecules in the process of cluster formation was measured by the DNES method compiles -0.1067 ± 0.0011 eV. It was also shown that water clusters formed from D₂? were more stable, than those ones from ?₂? due to isotopic effects of deuterium.

Keywords: hydrogen bond, water, structure, clusters.