Accidental degeneracy seems to be the rule rather than an exception amongst thed orbital energies of substituted octahedral complexes ofd1 configuration. By using symmetry and physical arguments, in conjunction with first-order and second-order degenerate perturbation theory, it is shown that such accidental degeneracies arise in crystal-field theory due to the choice of an inflexible basis set of metal orbitals which neglects the polarisation of metal orbitals by the ligand charges.
Volume 96, 2022
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