Useful parameter describing magnetic interactions in extended bis-bidentate bridged dimers

A useful parameter describing magnetic coupling interactions has been inspected in transition metal dimers, in which two transition metal ions are bridged by extended bis-bidentate ligands. This parameter is the square of overlap integral between the spatial parts of magnetic orbitals in the broken symmetry state. The oxalato-bridged Cu (II) dimers, in which the Cu (II) atom is either in tetrahedral or square pyramid coordination environment, have been calculated with the density functional theory coupling the broken symmetry approach. (C) 2003 Wiley Periodicals, Inc.Chemistry, PhysicalMathematics, Interdisciplinary ApplicationsPhysics, Atomic, Molecular & ChemicalSCI(E)EI1ARTICLE5428-4329