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

D. B. Jones, Rafael F. C. Neves, Maria Cristina Andreolli Lopes, R. F. da Costa, M. T. Do N Varella, M. H. F. Bettega, M. A.P. Lima, G. García, P. Limão-Vieira, M. J. Brunger

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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
JournalJournal of Chemical Physics
Volume144
Issue number12
DOIs
Publication statusPublished - 28 Mar 2016

Keywords

  • Aldehydes
  • Electron scattering
  • Electronic states
  • Electrons
  • Furfural
  • Impact ionization

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