Theoretical Equations of Zeeman Energy Levels for Distorted Metal Complexes with 3T1 Ground Terms

Abstract

The theoretical equations of Zeeman energy levels, including the zero-field energies and the first- and second-order Zeeman coefficients, have been obtained in closed form for nine states of the 3 T 1 ( g ) ground term, considering the axial ligand-field splitting and the spin-orbit coupling. The equations are expressed as the functions of three independent parameters, Δ , λ , and κ , where Δ is the axial ligand-field splitting parameter, λ is the spin-orbit coupling parameter, and κ is the effective orbital reduction factor, including the admixing. The equations are useful in simulating magnetic properties (magnetic susceptibility and magnetization) of the complexes with 3 T 1 ( g ) ground terms, e.g., octahedral vanadium(III), octahedral low-spin manganese(III), octahedral low-spin chromium(II), and tetrahedral nickel(II) complexes.