Semi-empirical LCAOMO theory for infinite systems. Part 2.—The linear phosphite polymer

Abstract

Calculations are presented of the energy band structure of the infinite phosphite polymer —[HPO₂]_n—. A study is made of the way in which the energy bands vary when different analytic forms are adopted for the Fock matrix and when 3d orbitals are included in the basis set for phosphorus. Criteria for the assessment for a “good” calculation of an energy band structure are discussed. The calculations are discussed in the light of the chemistry expected for such a polymer.