Ligand Contribution to the Spin-Spin Anisotropic Hyperfine Interaction in the Tetragonal Cu2+ Complex Ion

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Abstract
The nondiagonal, first‐order contributions to the hyperfine‐structure anisotropy of EPR spectra of the Cu2+(3d9) ion in tetragonal fields of O, N, S, F−, and Cl− have been calculated. It is shown that such effects are comparable in order of magnitude with some of the effects due to orbital admixture. The ligand s and pz contributions are computed separately and equations for the case of hybrid s–pz orbitals are derived. Tables of values of the nondiagonal term as a function of the metal‐ligand distance are presented. Consideration of the nondiagonal contribution leads to larger values of the electron localization, as exemplified by five cases discussed in this paper.