# Magnetic Functions Beyond the Spin-Hamiltonian

- Editors

Part of the Structure and Bonding book series (STRUCTURE, volume 117)

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- Editors

Part of the Structure and Bonding book series (STRUCTURE, volume 117)

Using the spin-Hamiltonian formalism the magnetic parameters are introduced through the components of the Lambda-tensor involving only the matrix elements of the angular momentum operator. The energy levels for a variety of spins are generated and the modeling of the magnetization, the magnetic susceptibility and the heat capacity is done. Theoretical formulae necessary in performing the energy level calculations for a multi-term system are prepared with the help of the irreducible tensor operator approach. The goal of the programming lies in the fact that the entire relevant matrix elements (electron repulsion, crystal field, spin-orbit interaction, orbital-Zeeman, and spin-Zeeman operators) are evaluated in the basis set of free-atom terms. The modeling of the zero-field splitting is done at three levels of sophistication. The spin-Hamiltonian formalism offers simple formulae for the magnetic parameters by evaluating the matrix elements of the angular momentum operator in the basis set of the crystal-field terms. The magnetic functions for d^{n} complexes are modeled for a wide range of the crystal-field strengths.

Atom Theroretical Chemistry classification crystal electron energy heat inorganic chemistry magnetism magnetization system

- DOI https://doi.org/10.1007/b136753
- Copyright Information Springer-Verlag Berlin Heidelberg 2006
- Publisher Name Springer, Berlin, Heidelberg
- eBook Packages Chemistry and Materials Science
- Print ISBN 978-3-540-26079-0
- Online ISBN 978-3-540-32501-7
- Series Print ISSN 0081-5993
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