The computer simulation of the magnetic properties of paramagnetic molecules at low temperatures and/or high applied magnetic field strengths

Abstract

The commonly used form of the Van Vleck equation to calculate the magnetic susceptibility and effective magnetic moment of paramagnetic molecules does not consider explicitly the applied magnetic field. It is pointed out that for low temperatures and/or high magnetic field strengths this is not a good approximation and that numerical methods are necessary. A computer program is described and illustrated with a hypothetical S = 1 non-degenerate ground state with zero-field splitting and the recently published example of a low spin d⁴ complex with C_2v symmetry.