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Barbosa, Alessandra Souza and Varella, Marcio T. do N. and Sanchez, Sergio d'A. and Ameixa, Joao and Blanco Ramos, Francisco and García, Gustavo and Limao Vieira, Paulo and da Silva, Filipe Ferreira and Bettega, Marcio H. F. (2016) Theoretical and experimental study on electron interactions with chlorobenzene: Shape resonances and differential cross sections. Journal of Chemical Physics, 145 (8). ISSN 0021-9606
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Official URL: http://dx.doi.org/10.1063/1.4961649
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 degrees to 110 degrees. 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. Published by AIP Publishing.
Item Type: | Article |
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Additional Information: | © American Institute of Physics 2016. |
Uncontrolled Keywords: | Low energy electrons; Schwinger multichannel method; Temporary anion states; Inelastic-scattering; Molecule collisions; Elastic-scattering; Pi-asterisk; Attachment; DNA; Benzene. |
Subjects: | Sciences > Physics > Nuclear physics |
ID Code: | 40623 |
Deposited On: | 09 Jan 2017 13:19 |
Last Modified: | 10 Dec 2018 14:57 |
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