Theory of the paramagnetic susceptibilities and anisotropies of copper(II) ions in ‘tetrahedral’ environments

Abstract

Paramagnetic susceptibilities have been calculated of ions with formal ²D ground terms perturbed by cubic and axial crystal-fields and spin–orbit coupling. They are critically compared with those computed from a basis set of orbitals restricted to the cubic field ²T₂ ground state. Anisotropies are found to be particularly sensitive to the neglect of the higher lying ²E component of the ²D term and show the inadequacy of powder susceptibility measurements of tetrahedral copper complexes.