Iteration-Perturbation Theory of Covalent Bonding in Crystals

Abstract

Using the theory developed in Part I of this work, the calculations of the total energy, equilib­rium volume, energy gaps and electronic density distributions are performed for magnesium hydride. The predicted equilibrium atomic volume and energy gaps are close to those observed experimentally. The calculations reveal a strong non-homogeneity in the electron density distri­bution. The estimated effective charges of the ions of Mg and H are respectively +1.90 and -0.65 which confirms that the bonding in this compound cannot be considered as a purely ionic one.