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

Journal Article · Mon Mar 28 04:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4944616· OSTI ID:22657860

Costa, Romarly F. da ^[1]; Varella, Márcio T. do N ^[2]; Bettega, Márcio H. F. ^[3]; Neves, Rafael F. C. ^[4]; Lopes, Maria Cristina A. ^[5]; Blanco, Francisco ^[6]; García, Gustavo ^[7]; Jones, Darryl B. ^[8]; others, and

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1. Instituto de Física “Gleb Wataghin,” Universidade Estadual de Campinas, Campinas, São Paulo 13083-859 (Brazil)
2. Instituto de Física, Universidade de São Paulo, CP 66318, São Paulo, São Paulo 05315-970 (Brazil)
3. Departamento de Física, Universidade Federal do Paraná, CP 19044, Curitiba, Paraná 81531-990 (Brazil)
4. Instituto Federal do Sul de Minas Gerais, Campus Poços de Caldas, Minas Gerais (Brazil)
5. Departamento de Física, Universidade Federal de Juiz de Fora, Juiz de Fora, MG 36036-900 (Brazil)
6. Departamento de Física Atómica, Molecular y Nuclear, Universidad Complutense de Madrid, Madrid E-28040 (Spain)
7. Instituto de Física Fundamental, CSIC, Serrano 113-bis, 28006 Madrid (Spain)
8. School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia)

We report on integral-, momentum transfer- and differential cross sections for elastic and electronically inelastic electron collisions with furfural (C{sub 5}H{sub 4}O{sub 2}). 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{sub open}) at either the static-exchange (N{sub open} ch-SE) or the static-exchange-plus-polarisation (N{sub 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.

• OSTI ID: 22657860
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 12 Vol. 144; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
73 NUCLEAR PHYSICS AND RADIATION PHYSICS
DIFFERENTIAL CROSS SECTIONS
ELASTIC SCATTERING
ELECTRON COLLISIONS
EXPERIMENTAL DATA
FURFURAL
SCATTERING AMPLITUDES