| Abstract: | The density functional theory combined with broken‐symmetry approach has been successfully extended into the study of the long‐range weak coupling interaction in a binuclear Ni(II) complex bridged by terephthalate dianion. The calculated magnetic coupling constant (?0.27 cm?1) is well in agreement with the experimental one (?0.33 cm?1). The relative magnitude of the energies of different spin states has been obtained. The spin delocalization and spin polarization occur between two Ni(II) ions, based on the analysis of the spin density distribution. Weak antiferromagnetic behavior in such a system may result from the competition between spin delocalization and spin polarization where the former is dominant. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004 |
