A MOLECULAR ORBITAL DESCRIPTION OF TCH92-

A ground-state molecular orbital wave function has been calculated for the TcH92- ion within the full, non-empirical Hartree-Fock-Roothaan formalism in a large gaussian orbital basis. The computed MO's are used to calculate net charges on the atoms, the absolute magnetic shielding at the protons, and the anisotropy in the strictly diamagnetic part of the bulk susceptibility. The calculated shielding is in satisfactory agreement with the experimental value. It is concluded that the hydrogens in TcH92- are almost identical in regard to their electronic environment. The lowest lying band positions, polarizations, and intensities in the electronic absorption spectrum are estimated.