Energy Levels in Pentacoordinate d5 to d9 Complexes

Energy levels of pentacoordinate d5 to d9 complexes were evaluated according the generalized crystal field theory at three sophistication for two limiting cases pentacoordination: trigonal bipyramid and tetragonal pyramid. The electronic terms involve interelectron repulsion potential; multiplets account spin–orbit interaction; magnetic energy orbital– spin–Zeeman interactions with field. are labelled irreducible representations point groups D3h C4v using Mulliken notation. Bethe notations respective double D’3 C’4. functions, such as temperature dependence effective moment magnetization, by employing apparatus statistical thermodynamics derivatives field-dependent partition function. When appropriate, formalism spin Hamiltonian is applied, giving rise a set parameters, zero-field splitting D E, magnetogyric ratio tensor, temperature-independent paramagnetism. data calculated GCFT compared ab initio calculations CASSCF+NEVPT2 level those involving interaction.