Theoretical and experimental study on electron interactions with chlorobenzene: Shape resonances and differential cross sections

Alessandra Souza Barbosa, Márcio T. N. Varella, Sergio D.A. Sanchez, João Ameixa, Francisco J. Blanco, Gustavo García, Paulo Limão-Vieira, Filipe Ferreira da Silva, Márcio H. F. Bettega

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

Abstract

In this work, we report theoretical and experimental cross sections for elastic scattering of electrons by chlorobenzene (ClB). The theoretical integral and differential cross sections (DCSs) were obtained with the Schwinger multichannel method implemented with pseudopotentials (SMCPP) and the independent atom method with screening corrected additivity rule (IAM-SCAR). The calculations with the SMCPP method were done in the static-exchange (SE) approximation, for energies above 12 eV, and in the static-exchange plus polarization approximation, for energies up to 12 eV. The calculations with the IAM-SCAR method covered energies up to 500 eV. The experimental differential cross sections were obtained in the high resolution electron energy loss spectrometer VG-SEELS 400, in Lisbon, for electron energies from 8.0 eV to 50 eV and angular range from 7° to 110°. From the present theoretical integral cross section (ICS) we discuss the low-energy shape-resonances present in chlorobenzene and compare our computed resonance spectra with available electron transmission spectroscopy data present in the literature. Since there is no other work in the literature reporting differential cross sections for this molecule, we compare our theoretical and experimental DCSs with experimental data available for the parent molecule benzene.

Original languageEnglish
Article number084311
JournalJournal of Chemical Physics
Volume145
Issue number8
DOIs
Publication statusPublished - 28 Aug 2016

Keywords

  • Dissociation
  • Electron energy levels
  • Electron energy loss spectroscopy
  • Electron resonance
  • High resolution electron energy loss spectrometers
  • Elastic scattering

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