Zero‐field splitting of 6S(d5) ions in tetragonal and rhombic symmetry: I. Complete d‐electron calculation of the crystal‐field dependence of D and E

Zero‐field splitting parameters D and E are determined on the basis of a complete crystal field and spin‐orbit interaction calculation for the 3d5 configuration. In tetragonal symmetry, D is presented in graphical form as function of the parameters Dq, Dt, B, and ζ, the dependence on Ds being negligible. In rhombic symmetry, E is chracterized essentially by Dv, the dependence on Du being insignificant. For cubic symmetry, the zero‐field splitting 3a is determined directly by Dq.