The effect of covalency on the spin—orbit coupling constant

Abstract

It is shown that the spin—orbit coupling constant, ζ, for a series of 3d transition metal ions may be satisfactorily evaluated using approximate double-zeta SCF functions. The radial distance dependence of ζ has been calculated, and the results indicate that the reduction of ζ below the free-ion value on complex formation should be dominantly to symmetry restricted covalency, rather than to central field effects.