Computerized magnetic studies on d, f, d-d, f-f, and d-S, f-S systems under varying ligand and magnetic fields

A computer program is introduced which analyses the magnetic susceptibility of mononuclear and exchange-coupled homodinuclear d(N) - dN and f(N)-f(N) systems as well as heterodinuclear d(N)-S and f(N)-S complexes (S standing for a pure spin centre with S = 1/2, 1, 7/2) taking into consideration interelectronic repulsion, spin-orbit coupling, ligand field effect, isotropic exchange interactions, and applied magnetic field. The program is applied to interpret the paramagnetism of K6Cu12U2S15 (with magnetically active mononuclear uranium) and to predict the field-dependent magnetic susceptibility of the heterodinuclear complex 3d(2)-4f(7). (C) 2004 Elsevier B.V. All rights reserved.