ONE-ELECTRON RESONANCES IN ELECTRON-SCATTERING FROM POLYATOMIC-MOLECULES

One-electron resonances in electron scattering from polyatomic molecul es were examined using set of interconnected models. We compared reson ant states predicted from the virtual orbitals of a minimum-basis-set self-consistent-field (MBS-SCF) calculation with scattering resonances found using both a purely local model potential for the electron-mole cule interaction based on an adiabatic separation of the angular and r adial motion and a more accurate tatic-exchange-plus-model-correlation -polarization interaction potential. Considering electron scattering f rom N-2, SF6, and C6H6, We found that the MBS-SCF virtual orbitals wer e an excellent predictor of the symmetry and approximate location of o ne-electron resonances. The adiabatic radical potentials were very use ful in understanding the mechanism for resonant trapping, although str ong non-adiabatic coupling sometimes required more than one adiabatic potential to be considered to accurately represent the resonant dynami cs. The essential feature of the trapping mechanism for each of these systems was an angular momentum barrier found in one of its adiabatic potentials.