Quantum theory of chemical valence concepts

Abstract

The processes of the hybridization of atomic orbitals and the localization of molecular orbitals are treated in a unified manner through the introduction of a criterion of maximum or minimum projection. This is an extension of the maximum overlap approach to hybridization. It leads, first, to a proposal for a general index of the extent of hybridization or localization and, secondly, to a new method of finding hybrid atomic orbitals and localized molecular orbitals using projection techniques. Results are presented for the diatomic molecules Be2, HF and CO, and a comparison with previous methods is made.