Evaluation of the Fe Quadrupole Moment from Hartree-Fock Calculations*

Z. Naturforsch. 53 a , 358-361 (1998); received March 24, 1998 Two theoretical evaluations of 5 7 Fe quadrupole moment ( 0 , based on different formalisms, namely the Hartree-Fock theory and the Linearized Augmented Plane Wave method have yielded results differing by a factor of two. In both cases, Q was obtained f rom experimental quadrupole interaction frequencies through investigation of the Electric Field Gradients at the nuclear site of the 5 7 m Fe probe. It is the purpose of the present work to reexamine the earlier Hartree-Fock approach. In particular, the earlier model is extended through a more realistic description of the environment of Fe in the respective experiments, as well as through inclusion of electron correlation effects.