Theoretical study of some gas, liquid and crystal properties of sodium chloride usingab initiopotentials

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Abstract
Interaction energies from a CI calculation of NaCl and between the like ions Na+-Na+ and Cl--Cl-, previously reported, are accurately fitted to closed analytical expressions. Some qualitative comparisons are presented between the obtained Na+-Cl- potential and other frequently used empirical potentials. The non-empirical quantum mechanical pair-potential is used to calculate vibrational and rotational spectroscopic parameters for the diatomic sodium chloride. Phonon dispersion curves, obtained in inelastic neutron scattering measurements, are calculated within the rigid ion model. In addition we present our computations on the polymorphic transition pressure; several other crystal properties are extracted from the potential function. Also, results of a molecular dynamics study of fused NaCl are presented. The simulated values of the equilibrium and dynamical properties are shown to be in good agreement with the available experimental data. The calculated radial distribution functions g + +, g + - and g - - reproduce the experimentally observed fine structure. The calculated internal energy, however, is 25 per cent lower than the reported experimental zerobaric value. The neglect of many-body effects in the potential is discussed.

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