Theoretical and experimental differential cross sections for electron impact excitation of the electronic bands of furfural

Darryl Jones, Rafael Coelho Neves, M Lopes, R da Costa, Marcio Varella, Marcio Bettega, Marco Lima, Gustavo Garcia, Paulo Limao-Vieira, Michael Brunger

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    11 Citations (Scopus)

    Abstract

    We report results from a joint experimental and theoretical investigation into electron scattering from the important industrial species furfural (C5H4O2). Specifically, differential cross sections (DCSs) have been measured and calculated for the electron-impact excitation of the electronic states of C5H4O2. The measurements were carried out at energies in the range 20-40 eV, and for scattered-electron angles between 10°and 90°. The energy resolution of those experiments was typically ∼80 meV. Corresponding Schwinger multichannel method with pseudo-potential calculations, for energies between 6-50 eV and with and without Born-closure, were also performed for a sub-set of the excited electronic-states that were accessed in the measurements. Those calculations were undertaken at the static exchange plus polarisation-level using a minimum orbital basis for single configuration interaction (MOB-SCI) approach. Agreement between the measured and calculated DCSs was qualitatively quite good, although to obtain quantitative accord, the theory would need to incorporate even more channels into the MOB-SCI. The role of multichannel coupling on the computed electronic-state DCSs is also explored in some detail.

    Original languageEnglish
    Article number124309
    Number of pages12
    JournalJournal of Chemical Physics
    Volume144
    Issue numberArt: 124309
    DOIs
    Publication statusPublished - 2016

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