Semi-empirical all valence electrons SCF–MO–CNDO theory. Part 6.—Effective field gradient and diagonal of population matrix

Abstract

The principal axes of the electric field gradient are shown to be related to the diagonal elements of the charge density-bond order population matrix. Then the semi-empirical all valence electron complete neglect of differential overlap, SAVE–CNDO, theory is applied to PCl+4 and CCl4 applying the theory that, within the limitations of the CNDO theory, when the population submatrix is diagonal then the efg matrix is also diagonal.