Computational Magnetochemistry: Complementary Quantum Mechanical Tools

Autor: Eifert, Thomas, Handrick, Klaus, Hüning, Felix, Neuhausen, Ulrich, Schilder, Helmut, Lueken, Heiko
Zdroj: Zeitschrift für anorganische und allgemeine Chemie; March 2006, Vol. 632 Issue: 4 p521-529, 9p
Abstrakt: 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 CrBr3and Cs3CoCl5as well as β‐RuCl3the way of acting is pointed out.
Databáze: Supplemental Index