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.
authors.affiliation: School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001, Australia.
authors.forename: D B
authors.initials: DB
authors.lastname: Jones
authors.affiliation: Instituto Federal do Sul de Minas Gerais, Câmpus Poços de Caldas, Minas Gerais, Brazil.
authors.forename: R F C
authors.initials: RF
authors.lastname: Neves
authors.affiliation: Departamento de Física, UFJF, Juiz de Fora, Minas Gerais 36036-900, Brazil.
authors.forename: M C A
authors.initials: MC
authors.lastname: Lopes
authors.affiliation: Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Santo André, São Paulo 09210-580, Brazil.
authors.forename: R F
authors.initials: RF
authors.lastname: da Costa
authors.affiliation: Instituto de Física, Universidade de São Paulo, CP 66318, 05315-970 São Paulo, Brazil.
authors.forename: M T
authors.initials: MT
authors.lastname: do N Varella
authors.affiliation: Departamento de Física, Universidade Federal do Paraná, CP 19044, Curitiba, Paraná 81531-990, Brazil.
authors.forename: M H F
authors.initials: MH
authors.lastname: Bettega
authors.affiliation: Instituto de Física "Gleb Wataghin," Universidade Estadual de Campinas, Campinas, São Paulo 13083-859, Brazil.
authors.forename: M A P
authors.initials: MA
authors.lastname: Lima
authors.affiliation: Instituto de Física Fundamental, CSIC, Serrano 113-bis, 28006 Madrid, Spain.
authors.forename: G
authors.initials: G
authors.lastname: García
authors.affiliation: Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade NOVA de Lisboa, 2829-516 Caparica, Portugal.
authors.forename: P
authors.initials: P
authors.lastname: Limão-Vieira
authors.affiliation: School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001, Australia.
authors.forename: M J
authors.initials: MJ
authors.lastname: Brunger