Abstract

The zero-field splitting in nickel(II) complexes was modeled by considering all relevant operators (electron repulsion, crystal-field, spin–orbit coupling, orbital-Zeeman, and spin-Zeeman) in the complete basis set spanned by d n -atomic terms. D-values between weak and strong crystal field limits were evaluated from the crystal-field multiplets as well as using the spin Hamiltonian formalism. Importance of the anisotropic orbital reduction factors is discussed and exemplified by D/hc=−22 cm −1 as subtracted from magnetic data for [Ni(imidazole) 4(acetate) 2] complex.

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