Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/326071
Type: Artigo
Title: Theoretical And Experimental Differential Cross Sections For Electron Impact Excitation Of The Electronic Bands Of Furfural
Theoretical and experimental differential cross sections for electron impact excitation of the electronic bands of furfural
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.
Limão-Vieira, P.
Brunger, M. J.
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 degrees and 90 degrees. The energy resolution of those experiments was typically similar to 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. (C) 2016 AIP Publishing LLC.
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 degrees and 90 degrees. The energy resolution of those experiments was typically similar to 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.
Subject: Ionização, Seção de choque (Física nuclear), Elétrons - Espalhamento
Country: Estados Unidos
Editor: AIP Publishing
Citation: Journal Of Chemical Physics. Amer Inst Physics, v. 144, p. , 2016.
Rights: fechado
Identifier DOI: 10.1063/1.4944615
Address: https://aip.scitation.org/doi/10.1063/1.4944615
Date Issue: 2016
Appears in Collections:IFGW - Artigos e Outros Documentos

Files in This Item:
File SizeFormat 
000373644400033.pdf619.44 kBAdobe PDFView/Open


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.