Inclusion of relativistic effects into ZDO methods. II. Solavation of metal complexes

The quasirelativistic CNDO /1 method has been in investigating the geometry, electronic structure, and redox stability of metal complexes. The systems of Co(NH₃)₆]^q and MCl₄]^q, M being Ni, Pd, and Pt, have been studied. A modified Germer model of solvation has been implemented into the method. This yields reliable results on the redox stability of complexes in aqueous solutions. The calculated excitation energies resemble the electronic spectra of MCl₄]^2? complexes.