| Abstract
| - Two effective computational approaches for the study of magneticexchange interactions in large molecules arediscussed and tested on a number of model systems, namely,broken-symmetry (BS) and single-determinant (SD)models. Both methods are based on the density functional theory(DFT) but exploit different approximations todeal with multiconfigurational problems. Our results show that theBS model provides semiquantitative resultsfor widely different situations, such as metal−radical interactionsand metal−metal interactions mediated by inertorganic bridges. Although more refined (and expensive) methods areneeded for truely quantitative work, theBS/DFT approach provides a very useful tool for the rationalization ofmagneto−structural correlations and forthe comparison of different bonding situations in large systemsinvolving transition metal atoms.
- Two effective computationalapproaches for the study of magnetic exchange interactions in largemolecules are discussed and tested on a number of model systems,namely, broken-symmetry (BS) and single-determinant (SD) models, bothbased on density functional theory (DFT). Our results show thatthe BS/DFT approach provides semiquantitative results for widelydifferent situations, such as metal−radical interactions andmetal−metal interactions mediated by inert organic bridges, and avery useful tool for the rationalization of magneto−structuralcorrelations.
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