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Erschienen in:
2016 | OriginalPaper | Buchkapitel
5. Towards a Quantitative Understanding
verfasst von : Coen de Graaf, Ria Broer
Erschienen in: Magnetic Interactions in Molecules and Solids
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Abstract
Taking a binuclear copper complex as model system, the isotropic magnetic coupling is decomposed into different contributions. Perturbative expressions of the main contributions are derived and illustrated with numerical examples. An effective Hamiltonian is constructed that incorporates all important electron correlation effects and establishes a connection between the complex N-electron wave functions and the simpler qualitative methods discussed in the previous chapter. Subsequently an outline is given of the analysis of the coupling with a single determinant approach and the biquadratic and four-center interactions are decomposed. The chapter closes with the recently proposed method to extract DFT estimates for these complex interactions.