Quantum-Statistical Ab Initio Calculations on Ionic Crystals

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Abstract
A model of the ionic crystal is proposed on the basis of the atomic quantum‐statistical equation with exchange. The crystal is composed of ionic spheres touching one another. The equilibrium state of the crystal is the result of electrostatic attraction being balanced by repulsion due to the electron gas pressure acting on the surfaces of the ions. Several empirical, or semiempirical, quantities relating to the properties of the crystals could be estimated for the first time by an ab initio calculus. These were the univalent and multivalent radii of crystal ions, the compressibilities and cohesive energies of crystals containing the multivalent ions, and the energies of ultraviolet absorbtion maxima; also several structrual properties could be predicted from purely theoretical considerations. Only compounds whose ionic components had an atomic number not exceeding 40 have been examined.