Theoretical calculations of deformation densities in some transition metal complexes

Theoretical deformation densities for Ni(CH₃)₂, MnO₄^- and CoO₆^10- have been calculated by ab initio Hartree-Fock and configuration interaction methods. Peaks similar to those found in diffraction experiments at short distances from the transition metal atoms are observed. They can be interpreted in terms of the specific electronic occupations of the d orbitals.