ELECTROSTATIC MODEL CALCULATIONS FOR THE LATTICE ENERGY OF $NaClO_{3}$

Abstract

$^{1}$ G. J. Lewis, Ph.D. thesis, King's College, London, England, 1974. This work was supported by the National Science Foundation. Present address of G. J. Lewis: Department of Physics, King's College, London, England.""Author Institution: Department of Chemistry, University of HawaiiThe theoretical lattice energy of $NaClO_{3}$, calculated using the electrostatic model, will be reported. This will also be compared with the experimental value as determined from heats of hydration measurements. The electrostatic model is a extension of the original Born-Mayer rigid-ion model which takes into account only the Coulombic, repulsive and London terms. The electrostatic model considers the interactions between all possible combinations of charges, permanent-point multipoles and static-induced multipoles. The present calculations have been done to test the input data utilised, such as charge distribution and whole-ion polarizability, which are available from the literature. The ultimate aim is to use the electrostatic model for frequency prediction and calculations of frequency shift as a function of pressure for the IR spectra of NaClO$_{3}$ which have already been studied extensively in these laboratories. Present studies arc based on electrostatic model calculations previously carried out by $Lewis^{1}$ on $N_{3}^{-}$