Ligand spin polarization and antiferromagnetic coupling in transition metal dimers
L Noodleman, ER Davidson - Chemical physics, 1986 - Elsevier
Starting with spin polarized determinants for an antiferromagnetic transition metal dimer and
spin projected states obtained from them, we show that both superexchange coupling and
ligand spin polarization contribute to the Heisenberg coupling constant J describing a ladder
of spin states. A single broken symmetry UHF calculation when combined with an
independent calculation for the high-spin state yields J from the equation, E (S max)− EB=−
S 2 max J. Ligand spin polarization affects the average value of both spin-independent one …
spin projected states obtained from them, we show that both superexchange coupling and
ligand spin polarization contribute to the Heisenberg coupling constant J describing a ladder
of spin states. A single broken symmetry UHF calculation when combined with an
independent calculation for the high-spin state yields J from the equation, E (S max)− EB=−
S 2 max J. Ligand spin polarization affects the average value of both spin-independent one …
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