Effects of covalent spin densities on the neutron magnetic scattering are described using results of UHF-MO-SCF calculations for the (MnF 6)4- cluster and for a model three-atom system (Sc 2+Single Bond signF-Single Bond signSc2+) in a linear configuration. Full variational freedom was given to all the electrons and all multicenter integrals were included. From the computed spin densities magnetic form factors were calculated including nonspherical terms and core polarization effects. Both ferromagnetic and antiferromagnetic states of the three-atom system were studied in order to investigate possible differences in covalent behavior and the contribution of covalency to measurements of zero-point spin deviation.
ASJC Scopus subject areas
- Physics and Astronomy(all)