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



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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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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.

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© American Institute of Physics 2016.
A.S.B., M.T.N.V., S.d'A.S., and M.H.F.B. acknowledge the Brazilian Agency Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior (CAPES), under CAPES/FCT Programme (Process No. 23038.002465/2014-87). M.T.N.V., S.d'A.S., and M.H.F.B. acknowledge support from the Brazilian Agency Conselho Nacional de Desenvolvimento Cientifico e Tecnologico. M.H.F.B. acknowledges support from Finep (under project CT-Infra), and M.T.N.V. from Sao Paulo Research Foundation (FAPESP). A.S.B., S.d'A.S., and M.H.F.B. acknowledge computational support from Professor Carlos M. de Carvalho at LFTC-DFis-UFPR and at LCPAD-UFPR and from CENAPAD-SP. F.F.S. acknowledges the Portuguese National Funding Agency FCT through researcher Contract No. IF-FCT IF/00380/2014 and together with P.L-V. the research Grant No. UID/FIS/00068/2013. F.B. and G.G. acknowledge partial financial support from the Spanish Ministry MINECO (Project No. FIS2012-31230).

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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