OVERLAPPING SPHERES X-ALPHA CALCULATIONS OF THE ELECTRON-AFFINITIES AND IONIZATION-POTENTIALS OF ETHYLENE, PARABENZOQUINONE AND THEIR PERFLUORO DERIVATIVES

It is shown that the overlapping spheres MS Xα method is capable of producing values for the electron affinities, the shape resonances and the ionization potentials of ethylene, parabenzoquinone and their perfluoro derivatives which are in good agreement with available experimental data. The interpretation of the negative ion properties utilizes both Rydberg orbitals and valence orbitals whereas previous approaches have considered only antibonding π* orbitals. © 1979.