COMPARISON OF ELECTRONIC-STRUCTURE OF GROUP IVA TETRAHALIDES USING MS-X-ALPHA CALCULATIONS

The charge transfer spectral properties of group IVA tetrahalides (whe re M = Ti, Zr or Hf and X = F, Cl, Br or I) have been calculated using the MS-X alpha method and compared with experimental values. The orde r of ligand-to-metal charge transfer energies corresponds to the one-e lectron oxidation potential of X-->X+e(-)(F-/F, Cl-/Cl, Br-/Br and I-/ I). The dependence of the ligand-to-metal charge transfer energies on the optical electronegativity of the ligand has been demonstrated. The nature of bonding of the group IVA tetrahalides has been analysed usi ng the MS-X alpha method.