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Maioli, Leticia S.; Bettega, Márcio H. F., E-mail: bettega@fisica.ufpr.br2017
AbstractAbstract
[en] We report integral and differential cross sections for the elastic scattering of low-energy electrons by methyl cyanide (CH3CN), also known as acetonitrile. The cross sections were computed using the Schwinger multichannel method implemented with pseudopotentials. The fixed-nuclei scattering calculations were performed in the static-exchange and static-exchange plus polarization approximations for energies up to 15 eV. In our calculations with polarization effects, we found a π* shape resonance at around 2.22 eV and a broad structure associated to a σ* shape resonance at around 7 eV. The low-lying resonance was assigned to the electron capture by the two-fold degenerate π* orbital of the E symmetry of C3v group; the second was assigned to a σ* shape resonance in the A1 symmetry. We compared our cross sections with theoretical results and experimental data available in the literature, and in general we found good agreement for the positions of the two resonances. Graphical abstract: .
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Copyright (c) 2017 EDP Sciences, SIF, Springer-Verlag GmbH Germany, part of Springer Nature; This record replaces 50016172; This record replaces 50034498; Country of input: International Atomic Energy Agency (IAEA)
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Journal Article
Journal
European Physical Journal. D, Atomic, Molecular and Optical Physics; ISSN 1434-6060;
; v. 71(12); p. 1-5

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