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Author Jones, D. B. ♦ Neves, R. F. C. ♦ Lopes, M. C. A. ♦ Costa, R. F. da ♦ Varella, M. T. do N. ♦ Bettega, M. H. F. ♦ Lima, M. A. P. ♦ García, G.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ COMPUTERIZED SIMULATION ♦ CONFIGURATION INTERACTION ♦ DIFFERENTIAL CROSS SECTIONS ♦ ENERGY RESOLUTION ♦ EV RANGE 10-100 ♦ EXCITATION ♦ EXPERIMENTAL DATA ♦ FURFURAL ♦ MEV RANGE 10-100
Abstract 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.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-03-28
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 144
Issue Number 12


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