Low-energy electron collisions with proline and pyrrolidine: A comparative study

The Journal of Chemical Physics
Alessandra Souza BarbosaM H F Bettega

Abstract

We present a comparative study on the calculated cross sections obtained for the elastic collisions of low-energy electrons with the amino acid proline (C5H9NO2) and its building block pyrrolidine (C4H9N). We employed the Schwinger multichannel method implemented with pseudopotentials to compute integral, differential, and momentum transfer cross sections in the static-exchange plus polarization approximation, for energies up to 15 eV. We report three shape resonances for proline at around 1.7 eV, 6.8 eV, and 10 eV and two shape resonances for pyrrolidine centered at 7 eV and 10.2 eV. The present resonance energies are compared with available experimental data on vertical attachment energies and dissociative electron attachment, where a good agreement is found. From the comparison of the present results with available calculated cross sections for the simplest carboxylic acid, formic acid (HCOOH), and from electronic structure calculations, we found that the first resonance of proline, at 1.7 eV, is due the presence of the carboxylic group, whereas the other two structures, at 6.8 eV and 10 eV, clearly arise from the pyrrolidine ring. A comparison between the differential cross sections for proline and pyrrolidine at some selec...Continue Reading

References

Aug 6, 1999·Journal of Molecular Graphics & Modelling·B M Bode, M S Gordon
Mar 3, 2012·The Journal of Chemical Physics·Josué S dos SantosMárcio T do N Varella
Dec 19, 2012·Physical Chemistry Chemical Physics : PCCP·Eliane M de OliveiraMárcio T do N Varella
Jun 28, 2013·The Journal of Chemical Physics·F Kossoski, M H F Bettega
Dec 11, 2013·The Journal of Chemical Physics·Alessandra Souza Barbosa, Márcio H F Bettega
May 17, 2014·The Journal of Chemical Physics·Alessandra Souza Barbosa, Márcio H F Bettega
Aug 12, 2017·The Journal of Chemical Physics·Fernanda B NunesSergio d'Almeida Sanchez
Sep 10, 2017·The Journal of Chemical Physics·Michal RyszkaSylwia Ptasińska

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Citations

Aug 15, 2019·Journal of Mass Spectrometry : JMS·Rebecca MeißnerStephan Denifl
Aug 14, 2020·The Journal of Physical Chemistry. a·Suvam SinghJonathan Tennyson

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