Theoretical investigation on electron scattering by benzene in the intermediate-energy range

Souza, Gabriel L. C. de; Santos, A. S.; Lucchese, Robert R.; Machado, L. E.; Brescansin, L. M.; Manini, H.V.; Iga, I.; Lee, M.-T.

doi:10.1016/j.chemphys.2011.11.014

Cited by 7 publications

(5 citation statements)

References 36 publications

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“…The same is true for the X 1 A g →ã 3 B 1u electronic excitation DCSs, except that now the agreement with experiments is good only for energies near to the threshold of theã 3 B 1u excited state. For higher energies, the calculated DCSs reproduce in qualitative terms the shape [137] obtained at the 1ch-sep level of approximation; dash-dotted (blue) line, IAM-SCAR theoretical result from reference [137]; dash-dot-dotted (cyan) line SVIM theoretical result for benzene from reference [142]; circles, experimental data from reference [141]. Adapted from reference [137].…”

Section: Electronic Excitation and Elastic Scattering Under The Influmentioning

confidence: 95%

“…), and as a result the elastic cross sections agree well with the experiment even at higher energies. The potential of Staszewska et al [147][148][149], and its improvements [150][151][152], have been successfully employed in cross section calculations for collisions of electrons by molecules [18,19,153].…”

Section: Electronic Excitation and Elastic Scattering Under The Influmentioning

confidence: 99%

“…where we have used equations (15) and (17) and that [A,Ĥ] = 0. An identical result can be obtained for the matrix element involving PĤ, which combined with equation (18) proves equation (14).…”

Section: P ψmentioning

confidence: 99%

“…The electron is subjected to an average potential and the method only describes the elastic processes. This strategy along the years included optical potentials for full electronic inelasticity [17][18][19]. For electronic excitation, the initial strategy was to use wave functions obtained in the single-particle potential scattering to evaluate inelastic cross sections within the distorted wave approximation method [20].…”

Section: Introductionmentioning

confidence: 99%

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Recent advances in the application of the Schwinger multichannel method with pseudopotentials to electron-molecule collisions

et al. 2015

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Abstract. The Schwinger multichannel method [K. V. McKoy, Phys. Rev. A 30, 1734 (1984)], which is based on the Schwinger variational principle for the scattering amplitude [J. Schwinger, Phys. Rev. 72, 742 (1947)], was designed to account for exchange, polarization and electronically multichannel coupling effects in the low-energy region of electron scattering from molecules with arbitrary geometry. The applications of the method became more ambitious with the availability of computer power combined with parallel processing, use of norm-conserving pseudopotentials and improvement of the description of target excited states (minimal orbital basis for single configuration interaction). The most recent applications involving 33 and 45 electronically open channels for phenol and ethylene molecules, represent good examples of the present status of the method. In this colloquium, we review the strategy and point out new directions to apply the method in its full extension.

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Section: Electronic Excitation and Elastic Scattering Under The Influmentioning

confidence: 95%

Section: Electronic Excitation and Elastic Scattering Under The Influmentioning

confidence: 99%

Section: P ψmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Recent advances in the application of the Schwinger multichannel method with pseudopotentials to electron-molecule collisions

et al. 2015

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“…Benzene (C 6 H 6 ) is the simplest aromatic hydrocarbon, and therefore acts as a reference model for understanding the physico-chemical properties of a vast set of biologically relevant molecules. Nevertheless, although one finds in the literature [ 7 , 8 , 9 , 10 , 11 ] (and references therein) several studies on electron interactions with benzene, detailed investigations of the electron-impact ionization dynamics have not been performed to date, as far as the authors are aware. Nonetheless, different studies on the ionization and fragmentation dynamics of benzene produced by intense laser fields [ 12 , 13 , 14 ] or excited metastable atoms [ 15 ] can be found in the literature.…”

Section: Introductionmentioning

confidence: 99%

Double and Triple Differential Cross Sections for Single Ionization of Benzene by Electron Impact

Lozano

Costa

Ren

et al. 2021

IJMS

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Experimental results for the electron impact ionization of benzene, providing double (DDCS) and triple differential cross sections (TDCS) at the incident energy of 90 eV, measured with a multi-particle momentum spectrometer, are reported in this paper. The most intense ionization channel is assigned to the parent ion (C6H6+) formation. The DDCS values are presented for three different transferred energies, namely 30, 40 and 50 eV. The present TDCS are given for two fixed values of the ejected electron energy (E2), at 5 and 10 eV, and an electron scattering angle (θ1) of 10°. Different features related to the molecular orbitals of benzene from where the electron is extracted are observed. In addition, a semi-empirical formula to be used as the inelastic angular distribution function in electron transport simulations has been derived from the present DDCS result and compared with other expressions available in the literature.

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

Costa

Oliveira

Bettega

et al. 2015

The Journal of Chemical Physics

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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 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)].

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Theoretical investigation on electron scattering by benzene in the intermediate-energy range

Cited by 7 publications

References 36 publications

Recent advances in the application of the Schwinger multichannel method with pseudopotentials to electron-molecule collisions

Recent advances in the application of the Schwinger multichannel method with pseudopotentials to electron-molecule collisions

Double and Triple Differential Cross Sections for Single Ionization of Benzene by Electron Impact

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

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