Comparison of electronic structure of group IV A tetrahalides using MS-Xα calculations

Abstract

The charge transfer spectral properties of group IVA tetrahalides (where M = Ti, Zr or Hf and X = F, C1, Br or I) have been calculated using the MS-X~ method and compared with experimental values. The order of ligand-to-metal charge transfer energies corresponds to the one-electron oxidation potential of X~X +e-(F-/F, C1-/C1, Br-/Br and I-/I). The dependence of the ligand-tometal 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 using the MS-X~ method.