Effect of the orbitals of the bridging group on magnetic coupling

With an AXB centrosymmetrical model system, the qualitative relationship was demonstrated among the coupling constant and the fourth power of S₁₃, which is the overlap integral between the orbitals of the bridging group and the symmetrical combination of the singly occupied orbitals of magnetic centers in the local ligand field. By using density functional theory and the broken symmetry approach HHeH, [HFH]^? and OTi₂Cl₄ systems were calculated to inspect the above conclusion. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem 88: 275–279, 2002