Lowest unoccupied molecular orbital as the resonant orbital. An investigation using the bi-variational self-consistent field method

Abstract

The bi-variational self-consistent field equations are solved to isolate the resonant orbitals for the CO and C₂H₄ molecules. These orbitals offer some correlation between the shape resonances in e-molecule scattering and the LUMO of the target molecule. The resonant orbital on the real line is shown to have the attributes of the LUMO for each system, and for the optimal complex scaling parameter, the resonant orbital displays the expected distortions due to meta-stable electron attachment. The results indicate that the bi-variational SCF may be employed in the unmasking and characterization of LUMOs and molecular shape resonances.