Electron impact scattering from pentane molecules and effect of isomerism on cross section

Tomer, Himani; Modak, Paresh; Sinha, Nidhi; Antony, Bobby

doi:10.1016/j.chphi.2021.100032

Cited by 3 publications

(5 citation statements)

References 41 publications

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“…The elastic ICSs up to 20 eV with Born corrections computed by the SEP and CC models are shown in figure 3. These results are compared with the experimental and theoretical results of Fedus et al [9] and the computed values of Tomer et al [10]. Overall, the obtained SEP and CC curves are comparable with each other in magnitude and exhibit a good agreement with the experimental results despite the deviation above 15 eV.…”

Section: Elastic Integral Cross Sectionssupporting

confidence: 72%

“…The SEP and CC curves agree in magnitude with each other, but the position of the shape resonance is different. The experimental values of Fedus et al [9] and the computed values of Tomer et al [10] are also shown for comparison. The trend of our computed MTCSs is similar to that obtained experimentally.…”

Section: Momentum Transfer Cross Sectionsmentioning

confidence: 96%

“…The experimentally detected resonance of the 90°-scattering DCS at 0.37 eV could not be observed in the computed curve. Last year, Tomer et al [10] used semi-empirical hybrid methods to determine the electron scattering cross sections of n-C 5 H 12 and its isomers, isopentane, and neopentane in a wide energy range. The elastic, total, and ionization cross sections were obtained and found to be comparable with the available experimental results.…”

Section: Introductionmentioning

confidence: 99%

“…MTCSs of n-C 5 H 12 by electron impact computed using the SEP and CC models. The experimental results of Fedus et al[9] and the computed values of Tomer et al[10] are also shown for comparison.…”

mentioning

confidence: 95%

“…Elastic ICSs of n-C 5 H 12 by electron impact obtained using the SEP (black solid curve) and CC (red solid curve) models. The experimental (blue dots) and theoretical (magenta solid curve) results of Fedus et al[9] and the computed values of Tomer et al[10] (green solid curve) are also shown for comparison.…”

mentioning

confidence: 99%

See 4 more Smart Citations

Theoretical study of low-energy electron collision with normal-pentane using R-matrix method

Jiang

Liu²,

Chen³

et al. 2023

Phys. Scr.

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Low-energy electron collisions with normal-pentane (n-C5H12) that initiate the plasma to assist combustion are critical in understanding the underlying physics and chemistries. In the present work, we studied this collisional process using the R-matrix method at the static-exchange plus polarization and close-coupling model levels. The scattering calculation was performed by running the UKRmol+ code using the Quantemol Electron Collision interface to obtain elastic differential, momentum transfer, integral, and electronic excitation cross sections up to 20 eV and ionization cross sections up to 1000 eV. Our computed cross-section data are in better agreement with the available experimental results both regarding the magnitude and shape. We also demonstrated the importance of using a diffuse basis set in describing the scattering due to the Rydberg nature of the lowest unoccupied molecular orbitals of n-C5H12.

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Section: Elastic Integral Cross Sectionssupporting

confidence: 72%

Section: Momentum Transfer Cross Sectionsmentioning

confidence: 96%

Section: Introductionmentioning

confidence: 99%

mentioning

confidence: 95%

mentioning

confidence: 99%

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Theoretical study of low-energy electron collision with normal-pentane using R-matrix method

Jiang

Liu²,

Chen³

et al. 2023

Phys. Scr.

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Kinetic roles of excited state species in the oxidation of n-pentane/air assisted by nanosecond-pulsed discharge

Liu,

Chen,

Jiang

et al. 2024

Combustion and Flame

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Investigation of Electron Scattering from Vinyl Ether and Its Isomers

Tomer

Goswami²,

Antony

2022

Atoms

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This article reports a comprehensive theoretical study of electron scattering from vinyl ether and its isomers. The electron–molecule quantum collision problem is solved through a complex optical potential approach. From the solution of the Schrödinger equation corresponding to this scattering problem, various cross sections were obtained for energies from ionization threshold of target to 5 keV. To deal with the non-spherical and complex structure, a multi-center group additivity approach is used. Furthermore, geometrical screening correction is applied to compensate for the overestimation of results due to electron charge density overlap. We found an interesting correlation between maximum ionization cross section with polarizability and ionization energy of the target molecule. The fitting of the total cross section as a function of the incident electron energy is reported in this article. The correlation between the effective diameter of the target and the projectile wavelength at maximum ionization energy is also reported for vinyl ether and its isomers. The data presented here will be useful to biomedical field, mass spectrometry, and chemical database for military range applications. The cross sections are also important to model Mars’s atmosphere due to their presence in its atmosphere. The gas-kinetic radius and the van der Waals coefficients are estimated from the electron-impact total scattering cross sections. In addition, the current study predicts the presence of isomeric effects in the cross section.

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Electron impact scattering from pentane molecules and effect of isomerism on cross section

Cited by 3 publications

References 41 publications

Theoretical study of low-energy electron collision with normal-pentane using R-matrix method

Theoretical study of low-energy electron collision with normal-pentane using R-matrix method

Kinetic roles of excited state species in the oxidation of n-pentane/air assisted by nanosecond-pulsed discharge

Investigation of Electron Scattering from Vinyl Ether and Its Isomers

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