Computation of electron impact scattering studies on benzene

Prajapati, Dineshkumar; Yadav, Hitesh; Vinodkumar, P. C.; Limbachiya, Chetan; Dora, Amar; Vinodkumar, Minaxi

doi:10.1140/epjd/e2018-90078-x

Cited by 19 publications

(26 citation statements)

References 72 publications

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“…Recently, Barbosa and Bettega 28 employed the Schwinger multichannel method implemented with pseudopotentials (SMCPP) to carry out systematic elastic cross section calculations including a complete resonance analysis to identify any temporary anion formation and the presence of a virtual state and a Ramsauer-Townsend minimum. Finally, Prajapati et al 29 computed the electron scattering TCS for benzene by using two different methods. The first was a R-matrix procedure provided by the Quantemol-N software 29 package for the lower energies (0.01-20 eV), while the second applied the SCOP formalism from the ionization threshold up to 5000 eV.…”

Section: Introductionmentioning

confidence: 99%

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Experimental and theoretical analysis for total electron scattering cross sections of benzene

Costa

Álvarez

Lozano

et al. 2019

The Journal of Chemical Physics

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Measurements of the total electron scattering cross sections (TCSs) from benzene, in the impact energy range of 1-1000 eV, are presented here by combining two different experimental systems. The first utilizes a magnetically confined electron transmission beam for the lower energies (1-300 eV), while the second utilizes a linear transmission beam apparatus for the higher energies (100-1000 eV). These cross sections have also been calculated by means of two different theoretical methods, the Schwinger Multichannel with Pseudo Potential (SMCPP) procedure, employing two different approaches to account for the polarization of the target for impact energies between 0.1 and 15 eV, and the Independent Atom Model with the Screening Corrected Additivity Rule including Interference effect (IAM-SCAR+I) paradigm to cover the 10-10 000 eV impact energy range. The present results are compared with available theoretical and experimental data, with the level of accord being good in some cases and less satisfactory in others, and some predicted resonances have been identified. In particular, we found a π * shape resonance at 1.4 eV and another feature in the energy region 4.6-4.9 eV interpreted as a π * resonance (2 B 2g symmetry), which is a mixture of shape and a core excited resonance, as well as a Feshbach resonance at 5.87 eV associated with the 3s (a 1g) Rydberg state. A Born-type formula to extrapolate TCS values for energies above 10 000 eV is also given. This study provides a complete set of TCS data, with uncertainty limits within 10%, ready to be used for modeling electron transport applications.

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Section: Introductionmentioning

confidence: 99%

“…Finally, Prajapati et al 29 computed the electron scattering TCS for benzene by using two different methods. The first was a R-matrix procedure provided by the Quantemol-N software 29 package for the lower energies (0.01-20 eV), while the second applied the SCOP formalism from the ionization threshold up to 5000 eV.…”

Section: Introductionmentioning

confidence: 99%

Experimental and theoretical analysis for total electron scattering cross sections of benzene

Costa

Álvarez

Lozano

et al. 2019

The Journal of Chemical Physics

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“…11). Compilation 4 of electron scattering studies on benzene shows a broad peak observed in the region 7-13 eV.…”

Section: Introductionmentioning

confidence: 99%

“…The positions of the resonances and their assignments were reproduced by rigorous ab initio calculations. 4,12,13 Gianturco and Lucchese 12 computed the π e 2u resonance by the single-centerexpansion method at 1.82 eV, the π b 2g resonance at 7.44, and the e 1u resonance at 10.07 eV. Bettega et al 13 using the Schwinger multichannel approach reported the π e 2u resonance at 2.3 eV and the π b 2g resonance at 8.3 eV.…”

Section: Introductionmentioning

confidence: 99%

“…Bettega et al 13 using the Schwinger multichannel approach reported the π e 2u resonance at 2.3 eV and the π b 2g resonance at 8.3 eV. Prajapati et al 4 used the R-matrix calculations and reported the π e 2u resonance at 2.66 eV and the π b 2g resonance at 7.41 eV, obtained from the energy dependence of the total cross sections. The effect of inelastic channels was simulated by an "absorption" potential.…”

Section: Introductionmentioning

confidence: 99%

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Coupling of electronic and nuclear motion in a negative ion resonance: Experimental and theoretical study of benzene

Allan

Čurík

Čárský

2019

The Journal of Chemical Physics

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We present calculated and measured elastic and vibrational excitation cross sections in benzene with the objective to assess the reliability of the theoretical method and to shed more light on how the electronic motion of the incoming electron is coupled with the nuclear motion of the vibrations. The calculation employed the discrete momentum representation method which involves solving the two-channel Lippmann-Schwinger equation in the momentum space. The electron-molecule interaction was described by the exact static-exchange potential extended by a density-functional theory correlation-polarization interaction that models the molecular response in the field of the incoming electron. Cross sections were calculated for all 20 vibrational modes from near threshold until 20 eV. They were convoluted with a simulated instrumental profile for comparison with electron energy-loss spectra or appropriately summed for overlapping vibrations for comparison with measured cross sections plotted as a function of electron energy. An electron spectrometer with hemispherical analyzers was employed for the measurements. Good agreement of theory with experiment was obtained for the spectral profiles at 8 eV, and a nearly quantitative agreement was obtained at 3 and 4.8 eV. The theoretical results provided new insight into the excitation process, and it showed that more modes are excited than predicted by simple symmetry rules. Spectra showing the details of boomerang structure in the 1.15 eV π * resonance were recorded and are presented, although this aspect of experiment cannot be compared with the current theory.

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Theoretical Investigation of Various Inelastic Cross Sections for e−—CO Scattering

Vadhel

Prajapati²,

Vinodkumar³

et al. 2022

Springer Proceedings in Physics

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Computation of electron impact scattering studies on benzene

Cited by 19 publications

References 72 publications

Experimental and theoretical analysis for total electron scattering cross sections of benzene

Experimental and theoretical analysis for total electron scattering cross sections of benzene

Coupling of electronic and nuclear motion in a negative ion resonance: Experimental and theoretical study of benzene

Theoretical Investigation of Various Inelastic Cross Sections for e−—CO Scattering

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