Theoretical and experimental differential cross sections for electron impact excitation of the electronic bands of furfural
- School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia)
- Instituto Federal do Sul de Minas Gerais, Câmpus Poços de Caldas, Minas Gerais (Brazil)
- Departamento de Física, UFJF, Juiz de Fora, Minas Gerais 36036-900 (Brazil)
- Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Santo André, São Paulo 09210-580 (Brazil)
- Instituto de Física, Universidade de São Paulo, CP 66318, 05315-970 São Paulo (Brazil)
- Departamento de Física, Universidade Federal do Paraná, CP 19044, Curitiba, Paraná 81531-990 (Brazil)
- Instituto de Física “Gleb Wataghin,” Universidade Estadual de Campinas, Campinas, São Paulo 13083-859 (Brazil)
- Instituto de Física Fundamental, CSIC, Serrano 113-bis, 28006 Madrid (Spain)
We report results from a joint experimental and theoretical investigation into electron scattering from the important industrial species furfural (C{sub 5}H{sub 4}O{sub 2}). Specifically, differential cross sections (DCSs) have been measured and calculated for the electron-impact excitation of the electronic states of C{sub 5}H{sub 4}O{sub 2}. 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.
- OSTI ID:
- 22657859
- Journal Information:
- Journal of Chemical Physics, Vol. 144, Issue 12; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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