An SCF study of spin density in the CoCl 2–4 ion

Abstract

SCF calculations on the free CoCl^2–₄ ion are reported, some of the results of which have already been discussed in the literature in connection with polarised neutron scattering experiments. The effect of basis sets is studied in some detail. Spin densities and deformation charge densities are also given. A set of thermally averaged structure factors is calculated directly from the molecular wavefunction and compared with a set of experimental structure factors.