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



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Costa, Romarly F. da and Varella, Marcio T. do N. and Bettega, Marcio H. F. and Neves, Rafael F. C. and Lopess, María Cristina A. and Blanco Ramos, Francisco and García, Gustavo and Jones, Darryl B. and Brunger, Michael J. and Lima, Marco A. P. (2016) The electron-furfural scattering dynamics for 63 energetically open electronic states. Journal of chemical physics, 144 (12). ISSN 0021-9606

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We report on integral-, momentum transfer-and differential cross sections for elastic and electronically inelastic electron collisions with furfural (C5H4O2). 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-open) at either the static-exchange (N-open ch-SE) or the static-exchange-plus-polarisation (N-open 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. (C) 2016 AIP Publishing LLC.

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© 2016 AIP Publishing LLC.
This work was supported by the Brazilian, Australian, and Spanish governmental funding agencies (CNPq, CAPES, and ARC). R.F.d.C., M.C.A.L., M.H.F.B., M.T.d.N.V., and M.A.P.L. acknowledge support from the Brazilian agency Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq). M.T.d.N.V. acknowledges support from Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP). D.B.J. thanks the Australian Research Council (ARC) for financial support provided through a Discovery Early Career Researcher Award. M.J.B. thanks the ARC for some financial support and also thanks CNPq for his "Special Visiting Professor" award at the Federal University of Juiz de Fora. G.G. thanks the Spanish Ministerio de Economia y Competitividad under Project No. FIS2012-31230 and the European Union COST Action No. CM1301 for funding. Computational support from CCJDR-IFGW-UNICAMP, where the present SMCPP calculations were performed, is also acknowledged.

Uncontrolled Keywords:Ionization cross sections; Low energy electrons; Elastic scattering; Configuration interaction; Impact ionization; Tetrahydrofuran; Molecules; Excitation; Collisions; Pseudopotentials.
Subjects:Sciences > Physics > Nuclear physics
ID Code:37655
Deposited On:23 May 2016 16:39
Last Modified:10 Dec 2018 14:57

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