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The electron-furfural scattering dynamics for 63 energetically open electronic states

AuthorsCosta, R.F. da; Varella, Márcio T do N.; Bettega, Márcio H.F.; Nieves, Rafael F.C.; Lopes, M. C. A.; Blanco, Francisco; García, Gustavo ; Jones, D. B.; Brunger, M. J.; Lima, Marco A.P.
Issue Date29-Mar-2016
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 144: 124310 (2016)
AbstractWe report on integral-, momentum transfer- and differential cross sections for elastic and electronically inelastic electron collisions with furfural (CHO). The calculations were performed with two different theoretical methodologies, the Schwinger multichannel method with pseudopotentials (SMCPP) and the independent atom method with screening corrected additivity rule (IAM-SCAR) that now incorporates a further interference (I) term. The SMCPP with N energetically open electronic states (N) at either the static-exchange (N ch-SE) or the static-exchange-plus-polarisation (N ch-SEP) approximation was employed to calculate the scattering amplitudes at impact energies lying between 5 eV and 50 eV, using a channel coupling scheme that ranges from the 1ch-SEP up to the 63ch-SE level of approximation depending on the energy considered. For elastic scattering, we found very good overall agreement at higher energies among our SMCPP cross sections, our IAM-SCAR+I cross sections and the experimental data for furan (a molecule that differs from furfural only by the substitution of a hydrogen atom in furan with an aldehyde functional group). This is a good indication that our elastic cross sections are converged with respect to the multichannel coupling effect for most of the investigated intermediate energies. However, although the present application represents the most sophisticated calculation performed with the SMCPP method thus far, the inelastic cross sections, even for the low lying energy states, are still not completely converged for intermediate and higher energies. We discuss possible reasons leading to this discrepancy and point out what further steps need to be undertaken in order to improve the agreement between the calculated and measured cross sections. ©2016 AIP Publishing LLC
Description14 págs.; 15 figs.
Publisher version (URL)http://doi.org/10.1063/1.4944616
Identifiersdoi: 10.1063/1.4944616
issn: 0021-9606
Appears in Collections:(CFMAC-IFF) Artículos
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