Gyromagnetic Factor and Spin–Orbit Coupling of Ligands in CsVX₃ (X = Cl, Br, I)

Abstract

Abstract A perturbation expression of the gyromagnetic factor of d 3 ions is derived considering the spinorbit coupling of the ligand ions and taking into account all the excited states besides 4 T 2 state. The molecular orbital coefficients are determined by means of a semiempirical method in estimating the g ‐shift. The results show that the contribution of the spin–orbit coupling of the ligand ions to the g ‐shift must be considered for ligand ions possessing large spin–orbit coupling constants. The g ‐shifts of CsVX 3 are calculated and the results agree well with experimental data.