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 dⁿ complexes are modeled for a wide range of the crystal-field strengths.

<p>R. Boca: Magnetic Parameters and Magnetic Functions in Mononuclear Complexes Beyond the Spin-Hamiltonian Formalism: Introduction

Energy Levels of Multi-Term Systems
Modeling the Magnetic Parameters
Calculations of Energy Levels and Magnetic Parameters
Empirical Magnetic Parameters
Conclusions
References
Appendix A: Spectroscopic Constants, Coefficients and Matrix Elements
Appendix B: Elements of the Irreducible Tensor Approach
Appendix C: Classification of Crystal-Field Terms and Multiplets
Appendix D: Calculated Energy Levels and Magnetic Parameters</p>