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Type: Artigo de periódico
Title: Theoretical And Experimental Differential Cross Sections For Electron Impact Excitation Of The Electronic Bands Of Furfural
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. © 2016 AIP Publishing LLC.
Editor: American Institute of Physics Inc.
Citation: Journal Of Chemical Physics. American Institute Of Physics Inc., v. 144, p. , 2016.
Rights: fechado
Identifier DOI: 10.1063/1.4944615
Date Issue: 2016
Appears in Collections:Unicamp - Artigos e Outros Documentos

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