Analysis and refinement of epr single-crystal data involving noncoincident tensors

Abstract

A general method is outlined for computing the parameters of the general spin Hamiltonian for the “iron group” transition ions when the various tensors involved may be misaligned in an arbitrary coordinate frame. For ions with spins 2≤ S <3 the fourth-degree crystal field parameters may be simultaneously determined. The method is illustrated for ions with spins S = I = 3/2 and S = 5/2, I = 0, using two specially written computer programs, the first utilizing third-order perturbation energies and the second matrix diagonalization.