One-electron resonances and computed cross sections in electron scattering from the benzene molecule
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One-electron resonances arising in electron scattering processes from a nonlinear polyatomic target, the benzene molecule, have been examined using various related methods. First, we have carried out calculations over a broad range of collision energies (from about 0.001 eV up to about 30 eV) by solving the scattering equations which use a parameter-free exact-static-exchange-plus-correlation-polarization potential to treat the electron-molecule interaction in all scattering symmetries. The entire range of features produced by the calculations was then related to specific structural properties of the scattering functions which give rise to the resonances. This analysis was done by using wave functions obtained with a local model potential approximation to the full potential used in the scattering calculations. These scattering functions were also related to the virtual orbitals obtained from a minimum basis set self-consistent field calculation. Additionally, for each resonant state found in this study we related the energy and width of the resonance to the partial wave components of the nearly adiabatic potential energy curve of the appropriate symmetry generated from the local model potential. © 1998 American Institute of Physics.
author list (cited authors)
Gianturco, F. A., & Lucchese, R. R.