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.
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