A New Set of One-Electron Orbitals for O²⁻ in MgO

Abstract

The present approach to the above problem is essentially identical with Watson’s, except that his simple crystalline potential is replaced by a complicated one in order that the effect of the six surrounding Mg²⁺ ions might be taken into account more faithfully. The “2p” orbitals of O²⁻ are assumed to have a mixed character between “p” and “f” not as usual, while both “1s” and “2s” to have the pure “s” character as usual. The obtained “2p” orbitals differ very much in shape from existing ones. It is confirmed that the use of the new set of orbitals leads to the description of MgO that is almost free from the difficulty pointed first by Aikala et al.