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

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 e... Full description

Journal Title: Journal of Chemical Physics 28 March 2016, Vol.144(12)
Main Author: Jones, D. B
Other Authors: Neves, R. F. C , Departamento de Física, Ufjf, Juiz de Fora, Minas Gerais 36036-900 , Lopes, M. C. A , Costa, R. F. Da , Instituto de Física “gleb Wataghin,” Universidade Estadual de Campinas, Campinas, São Paulo 13083-859 , Varella, M. T. Do N , Bettega, M. H. F , Lima, M. A. P , García, G
Format: Electronic Article Electronic Article
Language: English
Subjects:
ID: ISSN: 0021-9606 ; E-ISSN: 1089-7690 ; DOI: 10.1063/1.4944615
Link: https://www.osti.gov/biblio/22657859
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recordid: osti_s22657859
title: Theoretical and experimental differential cross sections for electron impact excitation of the electronic bands of furfural
format: Article
creator:
  • Jones, D. B
  • Neves, R. F. C
  • Departamento de Física, Ufjf, Juiz de Fora, Minas Gerais 36036-900
  • Lopes, M. C. A
  • Costa, R. F. Da
  • Instituto de Física “gleb Wataghin,” Universidade Estadual de Campinas, Campinas, São Paulo 13083-859
  • Varella, M. T. Do N
  • Bettega, M. H. F
  • Lima, M. A. P
  • García, G
subjects:
  • 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
  • Chemistry
  • Physics
ispartof: Journal of Chemical Physics, 28 March 2016, Vol.144(12)
description: 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.
language: eng
source:
identifier: ISSN: 0021-9606 ; E-ISSN: 1089-7690 ; DOI: 10.1063/1.4944615
fulltext: fulltext
issn:
  • 0021-9606
  • 00219606
  • 1089-7690
  • 10897690
url: Link


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titleTheoretical and experimental differential cross sections for electron impact excitation of the electronic bands of furfural
creatorJones, D. B ; Neves, R. F. C ; Departamento de Física, Ufjf, Juiz de Fora, Minas Gerais 36036-900 ; Lopes, M. C. A ; Costa, R. F. Da ; Instituto de Física “gleb Wataghin,” Universidade Estadual de Campinas, Campinas, São Paulo 13083-859 ; Varella, M. T. Do N ; Bettega, M. H. F ; Lima, M. A. P ; García, G
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subjectInorganic, 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 ; Chemistry ; Physics
descriptionWe 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.
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titleTheoretical and experimental differential cross sections for electron impact excitation of the electronic bands of furfural
description

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.

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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.

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date2016-03-28