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

Abstract

A computer program is introduced which analyses the magnetic susceptibility of mononuclear and exchange-coupled homodinuclear d N –d N 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 K 6Cu 12U 2S 15 (with magnetically active mononuclear uranium) and to predict the field-dependent magnetic susceptibility of the heterodinuclear complex 3d 2–4f 7.