TY - JOUR
T1 - Theoretical and experimental study on electron interactions with chlorobenzene
T2 - Shape resonances and differential cross sections
AU - Barbosa, Alessandra Souza
AU - Varella, Márcio T. N.
AU - Sanchez, Sergio D.A.
AU - Ameixa, João
AU - Blanco, Francisco J.
AU - García, Gustavo
AU - Limão-Vieira, Paulo
AU - Silva, Filipe Ferreira da
AU - Bettega, Márcio H. F.
N1 - 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).
PY - 2016/8/28
Y1 - 2016/8/28
N2 - 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.
AB - 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.
KW - Dissociation
KW - Electron energy levels
KW - Electron energy loss spectroscopy
KW - Electron resonance
KW - High resolution electron energy loss spectrometers
KW - Elastic scattering
UR - http://www.scopus.com/inward/record.url?scp=84985028236&partnerID=8YFLogxK
U2 - 10.1063/1.4961649
DO - 10.1063/1.4961649
M3 - Article
C2 - 27586926
AN - SCOPUS:84985028236
SN - 0021-9606
VL - 145
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 8
M1 - 084311
ER -