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

Bibliographic Details
Main Author: Jones, D. B.
Publication Date: 2016
Other Authors: Neves, Rafael F. C., Lopes, Maria Cristina Andreolli, da Costa, R. F., Do N Varella, M. T., Bettega, M. H. F., Lima, M. A.P., García, G., Limão-Vieira, P., Brunger, M. J.
Format: Article
Language: eng
Source: Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
Download full: https://doi.org/10.1063/1.4944615
Summary: R.F.C.N. thanks CNPq (Brazil) and the Science Without Borders Programme for opportunities to study abroad. D.B.J. thanks the Australian Research Council (ARC) for financial support provided through a Discovery Early Career Research Award, while M.J.B. also thanks the ARC for their support. M.J.B. and M.C.A.L. acknowledge the Brazilian agencies CNPq and FAPEMIG. P.L.-V. acknowledges the Portuguese Foundation for Science and Technology (FCT-MEC) through Grant Nos. PTDC/FIS-ATO/1832/2012 and UIO/FIS/00068/2013. G.G. acknowledges partial financial support from the Spanish Ministry MINECO (Project No. FIS2012-31230) and the European Union COST Action No. CM1301 (CELINA). Finally, R.F.d.C., M.T.d.N.V., M.H.F.B., and M.A.P.L. acknowledge support from the Brazilian agency CNPq and M.T.d.N.V. also thanks FAPESP.
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spelling Theoretical and experimental differential cross sections for electron impact excitation of the electronic bands of furfuralAldehydesElectron scatteringElectronic statesElectronsFurfuralImpact ionizationPhysics and Astronomy(all)Physical and Theoretical ChemistryR.F.C.N. thanks CNPq (Brazil) and the Science Without Borders Programme for opportunities to study abroad. D.B.J. thanks the Australian Research Council (ARC) for financial support provided through a Discovery Early Career Research Award, while M.J.B. also thanks the ARC for their support. M.J.B. and M.C.A.L. acknowledge the Brazilian agencies CNPq and FAPEMIG. P.L.-V. acknowledges the Portuguese Foundation for Science and Technology (FCT-MEC) through Grant Nos. PTDC/FIS-ATO/1832/2012 and UIO/FIS/00068/2013. G.G. acknowledges partial financial support from the Spanish Ministry MINECO (Project No. FIS2012-31230) and the European Union COST Action No. CM1301 (CELINA). Finally, R.F.d.C., M.T.d.N.V., M.H.F.B., and M.A.P.L. acknowledge support from the Brazilian agency CNPq and M.T.d.N.V. also thanks FAPESP.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.CeFITec – Centro de Física e Investigação TecnológicaDF – Departamento de FísicaRUNJones, D. B.Neves, Rafael F. C.Lopes, Maria Cristina Andreollida Costa, R. F.Do N Varella, M. T.Bettega, M. H. F.Lima, M. A.P.García, G.Limão-Vieira, P.Brunger, M. J.2018-09-17T22:13:00Z2016-03-282016-03-28T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttps://doi.org/10.1063/1.4944615eng0021-9606PURE: 5604608http://www.scopus.com/inward/record.url?scp=84963726705&partnerID=8YFLogxKhttps://doi.org/10.1063/1.4944615info:eu-repo/semantics/openAccessreponame:Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)instname:FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologiainstacron:RCAAP2024-05-22T17:34:49Zoai:run.unl.pt:10362/46785Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireinfo@rcaap.ptopendoar:https://opendoar.ac.uk/repository/71602025-05-28T17:05:53.712783Repositórios Científicos de Acesso Aberto de Portugal (RCAAP) - FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologiafalse
dc.title.none.fl_str_mv Theoretical and experimental differential cross sections for electron impact excitation of the electronic bands of furfural
title Theoretical and experimental differential cross sections for electron impact excitation of the electronic bands of furfural
spellingShingle Theoretical and experimental differential cross sections for electron impact excitation of the electronic bands of furfural
Jones, D. B.
Aldehydes
Electron scattering
Electronic states
Electrons
Furfural
Impact ionization
Physics and Astronomy(all)
Physical and Theoretical Chemistry
title_short Theoretical and experimental differential cross sections for electron impact excitation of the electronic bands of furfural
title_full Theoretical and experimental differential cross sections for electron impact excitation of the electronic bands of furfural
title_fullStr Theoretical and experimental differential cross sections for electron impact excitation of the electronic bands of furfural
title_full_unstemmed Theoretical and experimental differential cross sections for electron impact excitation of the electronic bands of furfural
title_sort Theoretical and experimental differential cross sections for electron impact excitation of the electronic bands of furfural
author Jones, D. B.
author_facet Jones, D. B.
Neves, Rafael F. C.
Lopes, Maria Cristina Andreolli
da Costa, R. F.
Do N Varella, M. T.
Bettega, M. H. F.
Lima, M. A.P.
García, G.
Limão-Vieira, P.
Brunger, M. J.
author_role author
author2 Neves, Rafael F. C.
Lopes, Maria Cristina Andreolli
da Costa, R. F.
Do N Varella, M. T.
Bettega, M. H. F.
Lima, M. A.P.
García, G.
Limão-Vieira, P.
Brunger, M. J.
author2_role author
author
author
author
author
author
author
author
author
dc.contributor.none.fl_str_mv CeFITec – Centro de Física e Investigação Tecnológica
DF – Departamento de Física
RUN
dc.contributor.author.fl_str_mv Jones, D. B.
Neves, Rafael F. C.
Lopes, Maria Cristina Andreolli
da Costa, R. F.
Do N Varella, M. T.
Bettega, M. H. F.
Lima, M. A.P.
García, G.
Limão-Vieira, P.
Brunger, M. J.
dc.subject.por.fl_str_mv Aldehydes
Electron scattering
Electronic states
Electrons
Furfural
Impact ionization
Physics and Astronomy(all)
Physical and Theoretical Chemistry
topic Aldehydes
Electron scattering
Electronic states
Electrons
Furfural
Impact ionization
Physics and Astronomy(all)
Physical and Theoretical Chemistry
description R.F.C.N. thanks CNPq (Brazil) and the Science Without Borders Programme for opportunities to study abroad. D.B.J. thanks the Australian Research Council (ARC) for financial support provided through a Discovery Early Career Research Award, while M.J.B. also thanks the ARC for their support. M.J.B. and M.C.A.L. acknowledge the Brazilian agencies CNPq and FAPEMIG. P.L.-V. acknowledges the Portuguese Foundation for Science and Technology (FCT-MEC) through Grant Nos. PTDC/FIS-ATO/1832/2012 and UIO/FIS/00068/2013. G.G. acknowledges partial financial support from the Spanish Ministry MINECO (Project No. FIS2012-31230) and the European Union COST Action No. CM1301 (CELINA). Finally, R.F.d.C., M.T.d.N.V., M.H.F.B., and M.A.P.L. acknowledge support from the Brazilian agency CNPq and M.T.d.N.V. also thanks FAPESP.
publishDate 2016
dc.date.none.fl_str_mv 2016-03-28
2016-03-28T00:00:00Z
2018-09-17T22:13:00Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
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dc.identifier.uri.fl_str_mv https://doi.org/10.1063/1.4944615
url https://doi.org/10.1063/1.4944615
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 0021-9606
PURE: 5604608
http://www.scopus.com/inward/record.url?scp=84963726705&partnerID=8YFLogxK
https://doi.org/10.1063/1.4944615
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
instname:FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologia
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