LOWEST UNOCCUPIED MOLECULAR-ORBITAL AS THE RESONANT ORBITAL - AN INVESTIGATION USING THE BI-VARIATIONAL SELF-CONSISTENT-FIELD METHOD

The bi-variational self-consistent field equations are solved to isola te the resonant orbitals for the CO and C2H4 molecules. These orbitals offer some correlation between the shape resonances in e-molecule sca ttering and the LUMO of the target molecule. The resonant orbital on t he real line is shown to have the attributes of the LUMO for each syst em, and for the optimal complex scaling parameter, the resonant orbita l displays the expected distortions due to meta-stable electron attach ment. The results indicate that the bi-variational SCF may be employed in the unmasking and characterization of LUMOs and molecular shape re sonances.