Magnetic exchange-coupling interaction

Ab initio DDCI2 (difference-dedicated configuration interaction) calculations seem to provide accurate estimations of the magnetic exchange coupling constants, as demonstrated for the doubly azido-bridged nickel(II) dimer [Ni2(terpy)2(/i-l,l-N3)2]2+.2133... 

The effective hamiltonian representation of equations [8-10] is readily extensible to systems with more than one TM. The Hdd< matrix for such cases contains terms that account for d-electron delocalization (via the second term in Equation 9) from one metal to another - indirectly via the bridging ligands or directly via the corresponding off-diagonal terms of Hdd [33]. This interaction produces magnetic-exchange coupling, which is reviewed elsewhere [34, 35],... 

For a 4ff, rare earth ion such as gadolinium(III), its magnetic behavior is contributed only by a pure spin state S = 7/2. The exchange coupling interaction with other paramagnetic centers can be described by the well-known Heisenberg-Dirac-Van Vleck (HDW) spin Hamiltonian... 

The magnetic exchange coupling can also be calculated using Density Functional Theory (DFT) based on the broken symmetry approach, developed by Noodleman [24]. The formalism for a model with two interacting metal centers A... 

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