Mathematical Models of Distribution of Water Molecules Regarding Energies of Hydrogen Bonds

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.