The electronic structure of the 3dand 4dmetal hexafluoride anions and the electron affinities of the corresponding neutrals

The electronic structure of the hexafluoride anions of the first (Ti-Zr) and second (Zr-Cd) d-metal is calculated using the discrete variational X α-method. An analysis of the electronic structure peculiarities is based on the comparison of the valence MO compositions. It is concluded, that all the hexafluorides of the 3d and 4d metals may be considered as superhalogens. The EA values of neutrals are related to the character and structure of the highest occupied MO of the corresponding anions.