Investigations of spin Hamiltonian parameters and local structures for three Cr(CN)63− centres in NaCl at three temperatures

We have studied SHPs and local structures for all centers at various temperatures uniformly from perturbation calculations for a rhombic or orthorhombic 3d3 cluster. The local structures were analyzed in view of cation vacancies. Temperature dependences of ZFSs, ΔR‾ and H are clarified. CT contributions to g factors are involved.49