Computational Modelling of the Magnetic Properties of Lanthanide Compounds

Abstract

This chapter revises several findings and insights in the field of lanthanide molecular magnetism obtained with the <I>ab initio</I> approach. It gives a short review of the key points of the computational scheme suitable for the description of electronic structure in lanthanides. Currently there are two approaches for (partial) account of dynamical correlation to a multiconfigurational complete active space self-consistent field (CASSCF) wave function: (i) perturbative and (ii) configuration interaction (CI) methods. Two-component DFT methods aim at solving the reduced form of the four component Dirac equation using DFT formalism. A prominent feature of polynuclear lanthanide complexes, which distinguishes them from transition metal (TM) complexes, is their noncollinear magnetic structure. The magnetic structure in the ground exchange multiplets of mixed compounds is richer than in pure lanthanide complexes and depends on the nature of TM ions and on the relative orientations of the main magnetic axes on Ln ions.