Abstract
The DFT based ligand field model for magnetic exchange coupling proposed recently, has been extended to systems containing more than one unpaired electron per site. The guidelines for this extension are described using a model example – the complex (NH 3) 3Cr III(OH) 3Cr III (NH 3) 3 3+. The exchange Hamiltonian, H ex =−J 12 S 1 S 2 has been simplified using symmetry principles, i.e. utilizing the D 3h(C 3v) Cr III – dimer(site) symmetry. Both antiferro- and ferromagnetic exchange coupling constants are found to yield important contributions to the value of the (negative, antiferromagnetic) exchange coupling constant in good agreement with experiment.
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