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2016 | OriginalPaper | Chapter

4. From Orbital Models to Accurate Predictions

Authors : Coen de Graaf, Ria Broer

Published in: Magnetic Interactions in Molecules and Solids

Publisher: Springer International Publishing

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Abstract

Basic understanding and qualitative prediction of the isotropic magnetic coupling between two magnetic centers can be obtained with two well-established valence-only models. This chapter discusses the Kahn–Briat and Hay–Thibeault–Hoffmann models, which have been (and still are) of fundamental importance for understanding the basics of magnetism in polynuclear transition metal complexes. After shortly presenting the basic model for magnetism in organic radicals, we review the most evident magnetostructural relations and then move to the accurate prediction of the magnetic coupling. An overview of the most widely used quantum chemical methods is given, including wave function based methods and approaches within the spin-unrestricted setting such as density functional theory. The last part of the chapter is dedicated to the calculation of the interactions beyond the isotropic magnetic coupling.

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previous chapter Two (or More) Magnetic Centers
next chapter Towards a Quantitative Understanding
Appendix
Available only for authorised users
Footnotes
1
Gerade and ungerade (odd and even in German) make reference to the effect of the sign of the orbital under the action of the inversion operator. The gerade orbital does not change sign, while the ungerade orbital is converted to its opposite.
 
2
This is of course an approximation. There is no obvious reason to exclude the intermediate spin states from the linear combination.
 
3
In the case of magnetic interactions, the multideterminantal character of the N-electron states with \(S<S_{max}\).
 
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Metadata
Title
From Orbital Models to Accurate Predictions
Authors
Coen de Graaf
Ria Broer
Copyright Year
2016
Book
Magnetic Interactions in Molecules and Solids

Print ISBN: 978-3-319-22950-8

Electronic ISBN: 978-3-319-22951-5

Copyright Year: 2016

DOI
https://doi.org/10.1007/978-3-319-22951-5_4

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