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

The Journal of Chemical Physics
R F da CostaM A P Lima

Abstract

We report theoretical and experimental total cross sections for electron scattering by phenol (C6H5OH). 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 Nopen-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 ...Continue Reading

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Citations

Jan 17, 2016·The Journal of Chemical Physics·Khrystyna RegetaJimena D Gorfinkiel
Jan 3, 2016·The Journal of Chemical Physics·Alessandra Souza BarbosaMárcio H F Bettega
Dec 17, 2015·The Journal of Chemical Physics·D B JonesM J Brunger
Apr 3, 2016·The Journal of Chemical Physics·Romarly F da CostaMarco A P Lima
Mar 17, 2015·The Journal of Chemical Physics·R F C NevesM J Brunger
May 24, 2015·The Journal of Chemical Physics·R F C NevesM J Brunger
May 24, 2015·The Journal of Chemical Physics·R F C NevesM J Brunger
Jul 28, 2016·The Journal of Chemical Physics·Suvam SinghBobby Antony
Aug 22, 2018·Physical Chemistry Chemical Physics : PCCP·A I LozanoG García
Jan 1, 2018·The Journal of Chemical Physics·D B JonesM J Brunger
May 24, 2019·The Journal of Chemical Physics·M GomesM C A Lopes
Jul 3, 2020·The Journal of Chemical Physics·Alan Guilherme FalkowskiFábris Kossoski
Nov 23, 2017·The Journal of Chemical Physics·D G M da SilvaM C A Lopes

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