Double-sphere coordination point-charge field model and some relevant problems

Summary An electrostatic three-centre model for diatomic bonds and a double-sphere coordination point-charge field (DSCPCF) model are proposed and discussed. The DSCPCF model has been applied to the spectral analyses and the properties of transition metal and rare earth metal complexes with various site symmetries and electron configurations. It has also been used to investigate the energy levels and activities of biology and drug molecule-metal complexes. Special emphasis is put on the discussion of the basic assumptions, effectivity of the characteristic parameters and advantages of these two models in applications. By comparison with the classical coordination point-charge field (PCF) model, it can be proved that the DSCPCF model is more successful in spectral analyses of transition metal and rare earth metal complexes.