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A DFT based ligand field model for magnetic exchange coupling in transition metal dimmer complexes: (i) principles

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
379
Identifiers
DOI: 10.1016/s0009-2614(03)01325-3

Abstract

Abstract A DFT based ligand field model for magnetic exchange coupling in homonuclear transition metal dimmer complexes is presented. It is based on a model of localized d-electrons and on a procedure allowing to express its parameters in terms of exchange and Coulomb integrals from DFT calculations of a homonuclear dimmer complex. We describe a recipe to relate the latter integrals with the manifold of all Slater determinants of the active space originating from the magnetic electrons of the dimmer. The method is applied to d 9 and d 1 model clusters involving Cu II and Ti 2Cl 9 3− and has been extended to cases with more than one unpaired electron per site.

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