An ab initio investigation for elastic and electronically inelastic electron scattering from para-benzoquinone

R da Costa, J Ruivo, F. Kossoski, Marcio Varella, Marcio Bettega, Darryl Jones, Michael Brunger, Marco Lima

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Abstract

We report the results of ab initio calculations for elastic scattering and also for excitation of individual electronic states of para-benzoquinone (pBQ) by the impact of low-energy electrons. The calculations for elastic scattering were performed with the Schwinger multichannel method implemented with pseudopotentials (SMCPP) in the static-exchange (SE) plus polarization (SEP) approximation for energies up to 50 eV. The assignments for the resonance spectrum obtained in this study are, in general, in good agreement with previous results available in the literature. For electronic excitation by electron impact, the SMCPP method with N energetically open electronic states (Nopen), at either the static-exchange (Nopench-SE) or the static-exchange-plus-polarisation (Nopench-SEP) approximation, was employed to calculate the scattering amplitudes using a channel coupling scheme that ranges from the 1ch-SEP up to the 89ch-SE level of approximation, depending on the energy of interest. Integral cross sections (ICSs) and differential cross sections (DCSs) were obtained for incident electron energies lying between 15 eV and 50 eV. The study focuses on the influence of multichannel coupling effects for electronically inelastic processes, more specifically, on how the number of excited states included in the open-channel space impacts upon the convergence of the cross sections at intermediate and higher energies. In particular, we found that the magnitude of DCS and ICS results for electronic excitation decreases as more channels are included in the calculations. To the best of our knowledge, there are no other experimental or theoretical ICS or DCS results for excitation into individual electronic states of pBQ available in the literature between 15 and 50 eV against which we might compare the present calculations.

Original languageEnglish
Article number174308
Pages (from-to)1-13
Number of pages13
JournalJournal of Chemical Physics
Volume149
Issue number17
DOIs
Publication statusPublished - 7 Nov 2018

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    da Costa, R., Ruivo, J., Kossoski, F., Varella, M., Bettega, M., Jones, D., Brunger, M., & Lima, M. (2018). An ab initio investigation for elastic and electronically inelastic electron scattering from para-benzoquinone. Journal of Chemical Physics, 149(17), 1-13. [174308]. https://doi.org/10.1063/1.5050622