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Low-energy-electron scattering by CH3CN

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Abstract

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 C 3v group; the second was assigned to a σ * shape resonance in the A 1 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.

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Correspondence to Márcio H. F. Bettega.

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Contribution to the Topical Issue: “Low Energy Positron and Electron Interactions”, edited by James Sullivan, Ron White, Michael Bromley, Ilya Fabrikant, and David Cassidy.

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Maioli, L.S., Bettega, M.H.F. Low-energy-electron scattering by CH3CN. Eur. Phys. J. D 71, 322 (2017). https://doi.org/10.1140/epjd/e2017-80484-y

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  • DOI: https://doi.org/10.1140/epjd/e2017-80484-y

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