Computational Magnetochemistry: Complementary Quantum Mechanical Tools

Magnetic behaviour of condensed magnetic d and f systems with localised ‘magnetic electrons’ is essentially controlled by both single ion effects (interelectronic and spin‐orbit coupling, ligand field potential) and interionic exchange interactions. The latter act according to the spin dimensionalit...

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Bibliographic Details
Published in:Zeitschrift für anorganische und allgemeine Chemie (1950) 2006-03, Vol.632 (4), p.521-529
Main Authors: Eifert, Thomas, Handrick, Klaus, Hüning, Felix, Neuhausen, Ulrich, Schilder, Helmut, Lueken, Heiko
Format: Article
Language:English
Subjects:
Computational magnetochemistry
Magnetochemistry
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Summary:Magnetic behaviour of condensed magnetic d and f systems with localised ‘magnetic electrons’ is essentially controlled by both single ion effects (interelectronic and spin‐orbit coupling, ligand field potential) and interionic exchange interactions. The latter act according to the spin dimensionality forced upon the magnetic centre via the single ion effects. For a complete understanding of magnetic behaviour on the basis of quantum mechanical models a two‐step procedure presents itself that determines in a complementary way first the ‘easy’ direction of the centres' magnetic dipoles connected with the single ion ground state. Subsequently, the relevant isotropic/anisotropic spin‐spin coupling model is applied (Heisenberg, XY, Ising). With the help of the textbook compounds CrBr3 and Cs3 CoCl5 as well as β‐RuCl3 the way of acting is pointed out.
ISSN:0044-2313
1521-3749
DOI:10.1002/zaac.200500469