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Title: Electron collisions with phenol: Total, integral, differential, and momentum transfer cross sections and the role of multichannel coupling effects on the elastic channel

Abstract

We report theoretical and experimental total cross sections for electron scattering by phenol (C{sub 6}H{sub 5}OH). The experimental data were obtained with an apparatus based in Madrid and the calculated cross sections with two different methodologies, the independent atom method with screening corrected additivity rule (IAM-SCAR), and the Schwinger multichannel method with pseudopotentials (SMCPP). The SMCPP method in the N{sub open}-channel coupling scheme, at the static-exchange-plus-polarization approximation, is employed to calculate the scattering amplitudes at impact energies ranging from 5.0 eV to 50 eV. We discuss the multichannel coupling effects in the calculated cross sections, in particular how the number of excited states included in the open-channel space impacts upon the convergence of the elastic cross sections at higher collision energies. The IAM-SCAR approach was also used to obtain the elastic differential cross sections (DCSs) and for correcting the experimental total cross sections for the so-called forward angle scattering effect. We found a very good agreement between our SMCPP theoretical differential, integral, and momentum transfer cross sections and experimental data for benzene (a molecule differing from phenol by replacing a hydrogen atom in benzene with a hydroxyl group). Although some discrepancies were found for lower energies, the agreement between themore » SMCPP data and the DCSs obtained with the IAM-SCAR method improves, as expected, as the impact energy increases. We also have a good agreement among the present SMCPP calculated total cross section (which includes elastic, 32 inelastic electronic excitation processes and ionization contributions, the latter estimated with the binary-encounter-Bethe model), the IAM-SCAR total cross section, and the experimental data when the latter is corrected for the forward angle scattering effect [Fuss et al., Phys. Rev. A 88, 042702 (2013)].« less

Authors:
 [1];  [2]; ;  [1];  [3];  [4];  [5];  [5];  [6];  [7];  [8];
  1. Instituto de Física “Gleb Wataghin,” Universidade Estadual de Campinas, 13083-859 Campinas, São Paulo (Brazil)
  2. (Brazil)
  3. Departamento de Física, Universidade Federal do Paraná, CP 19044, 81531-990 Curitiba, Paraná (Brazil)
  4. Instituto de Física, Universidade de São Paulo, CP 66318, 05315-970 São Paulo, São Paulo (Brazil)
  5. School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide SA 5001 (Australia)
  6. (Malaysia)
  7. Departamento de Fisica Atomica, Molecular y Nuclear, Universidad Complutense de Madrid, Ciudad Universitaria, 2840 Madrid (Spain)
  8. Hospital Ramón y Cajal, 28034 Madrid (Spain)
Publication Date:
OSTI Identifier:
22415502
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 10; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; APPROXIMATIONS; BENZENE; COUPLING; DIFFERENTIAL CROSS SECTIONS; ELECTRON COLLISIONS; ELECTRONS; EV RANGE; EXCITATION; EXCITED STATES; EXPERIMENTAL DATA; HYDROGEN; HYDROXIDES; MOLECULES; MOMENTUM TRANSFER; PHENOL; POLARIZATION; SCATTERING AMPLITUDES; TOTAL CROSS SECTIONS

Citation Formats

Costa, Romarly F. da, Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, 09210-580 Santo André, São Paulo, Oliveira, Eliane M. de, Lima, Marco A. P., Bettega, Márcio H. F., Varella, Márcio T. do N., Jones, Darryl B., Brunger, Michael J., Institute of Mathematical Sciences, University of Malaya, 50603 Kuala Lumpur, Blanco, Francisco, Colmenares, Rafael, and and others. Electron collisions with phenol: Total, integral, differential, and momentum transfer cross sections and the role of multichannel coupling effects on the elastic channel. United States: N. p., 2015. Web. doi:10.1063/1.4913824.
Costa, Romarly F. da, Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, 09210-580 Santo André, São Paulo, Oliveira, Eliane M. de, Lima, Marco A. P., Bettega, Márcio H. F., Varella, Márcio T. do N., Jones, Darryl B., Brunger, Michael J., Institute of Mathematical Sciences, University of Malaya, 50603 Kuala Lumpur, Blanco, Francisco, Colmenares, Rafael, & and others. Electron collisions with phenol: Total, integral, differential, and momentum transfer cross sections and the role of multichannel coupling effects on the elastic channel. United States. doi:10.1063/1.4913824.
Costa, Romarly F. da, Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, 09210-580 Santo André, São Paulo, Oliveira, Eliane M. de, Lima, Marco A. P., Bettega, Márcio H. F., Varella, Márcio T. do N., Jones, Darryl B., Brunger, Michael J., Institute of Mathematical Sciences, University of Malaya, 50603 Kuala Lumpur, Blanco, Francisco, Colmenares, Rafael, and and others. Sat . "Electron collisions with phenol: Total, integral, differential, and momentum transfer cross sections and the role of multichannel coupling effects on the elastic channel". United States. doi:10.1063/1.4913824.
@article{osti_22415502,
title = {Electron collisions with phenol: Total, integral, differential, and momentum transfer cross sections and the role of multichannel coupling effects on the elastic channel},
author = {Costa, Romarly F. da and Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, 09210-580 Santo André, São Paulo and Oliveira, Eliane M. de and Lima, Marco A. P. and Bettega, Márcio H. F. and Varella, Márcio T. do N. and Jones, Darryl B. and Brunger, Michael J. and Institute of Mathematical Sciences, University of Malaya, 50603 Kuala Lumpur and Blanco, Francisco and Colmenares, Rafael and and others},
abstractNote = {We report theoretical and experimental total cross sections for electron scattering by phenol (C{sub 6}H{sub 5}OH). The experimental data were obtained with an apparatus based in Madrid and the calculated cross sections with two different methodologies, the independent atom method with screening corrected additivity rule (IAM-SCAR), and the Schwinger multichannel method with pseudopotentials (SMCPP). The SMCPP method in the N{sub open}-channel coupling scheme, at the static-exchange-plus-polarization approximation, is employed to calculate the scattering amplitudes at impact energies ranging from 5.0 eV to 50 eV. We discuss the multichannel coupling effects in the calculated cross sections, in particular how the number of excited states included in the open-channel space impacts upon the convergence of the elastic cross sections at higher collision energies. The IAM-SCAR approach was also used to obtain the elastic differential cross sections (DCSs) and for correcting the experimental total cross sections for the so-called forward angle scattering effect. We found a very good agreement between our SMCPP theoretical differential, integral, and momentum transfer cross sections and experimental data for benzene (a molecule differing from phenol by replacing a hydrogen atom in benzene with a hydroxyl group). Although some discrepancies were found for lower energies, the agreement between the SMCPP data and the DCSs obtained with the IAM-SCAR method improves, as expected, as the impact energy increases. We also have a good agreement among the present SMCPP calculated total cross section (which includes elastic, 32 inelastic electronic excitation processes and ionization contributions, the latter estimated with the binary-encounter-Bethe model), the IAM-SCAR total cross section, and the experimental data when the latter is corrected for the forward angle scattering effect [Fuss et al., Phys. Rev. A 88, 042702 (2013)].},
doi = {10.1063/1.4913824},
journal = {Journal of Chemical Physics},
number = 10,
volume = 142,
place = {United States},
year = {Sat Mar 14 00:00:00 EDT 2015},
month = {Sat Mar 14 00:00:00 EDT 2015}
}