One-electron resonances in electron scattering from polyatomic molecules
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One-electron resonances in electron scattering from polyatomic molecules were examined using set of interconnected models. We compared resonant 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-molecule interaction based on an adiabatic separation of the angular and radialmotion and amor accuratexact-static-exchange-plus-model-correlation-polarization interaction potential.Considering electron scattering from N2 SF6 and C6H6 we found that the MBS-SCF virtual orbitals were an excellent predictor of the symmetry and approximate location of one-electron resonances. The adiabatic radical potentials were very useful in understanding the mechanism for resonant trapping, although strong non-adiabatic coupling sometimes required more than one adiabatic potential to be considered to accurately represent the resonant dynamics. The essential feature of the trapping mechanism for each of these systems was an angular momentum barrier found in one of its adiabatic potentials. © 1996 Taylor & Francis Ltd.
author list (cited authors)
Lucchese, R. R., & Gianturco, F. A.