Cross-sections for electron-scattering from 2-methyl-1-buten-3-yne, C5H6, molecules

Szmytkowski, Czesław; Stefanowska, Sylwia; Ptasińska-Denga, Elżbieta; Możejko, Paweł

doi:10.1016/j.elspec.2017.10.003

Cited by 3 publications

(2 citation statements)

References 53 publications

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“…Their results were in good agreement with the available theoretical and experimental data. Szmytkowski et al [8] used the additivity rule approximation and the Binary‐Encounter‐Bethe (BEB) approach to calculate the Q

{}_c

for C

{}_5

{}_6

and C

{}_4

{}_2

. Uddin et al [9] calculated the Q

{}_c

for C

{}_4

and C

{}_5

isomeric alcohols using the complex scattering potential ionization contribution method.…”

Section: Introductionmentioning

confidence: 99%

“…For the molecules CH

{}_4

, C

{}_3

{}_8

, C

{}_5

{}_8

, C

{}_6

{}_{10}

, C

{}_6

, C

{}_2

{}_6

O, and C

{}_6

{}_6

O, ab initio and quantum chemical computation methods, such as the Hartree‐Fock method [13], the multicenter distorted‐wave method [14], the R‐Matrix method [15], the semi‐empirical approach [8, 16], and effective potential model [17] are commonly used to calculate the Q

{}_c

. (i) The multicenter distorted‐wave model fully incorporates nuclear terms in the ionization transition amplitude.…”

Section: Introductionmentioning

confidence: 99%

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Investigation of the cross sections for electron collision ionization of complex molecules

Chen

2024

Int J of Quantum Chemistry

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An accurate and computationally efficient determination of the cross sections for electron collision ionization of molecules has various applications, such as plasma physics and atmospheric science. In the case of large molecules, ab initio calculations are often difficult and time‐consuming. Here, we develop a feed forward neural network to predict the electron impact ionization cross sections of complex molecules. The training (predicting) set in the method consists of a series of theoretical ionization cross sections for small (large) molecules obtained from the combined model, which integrates the Binary‐Encounter‐Bethe and Deutsch‐Märk models. Several complex systems or targets involving electron collision ionization are evaluated, including molecules such as CH, CH, CH, CH, C, CHO, and CHO. The root mean square errors of the trained and predicted cross sections by the neural network (compared to the values from the combined model) are found to be approximately .0086 and .0930 (in 10 cm), respectively, (using the CHO molecule as an example), indicating our results are very high accuracy. The excellent agreement between the predicted values and the actual values indicates that the neural network is a practical and powerful tool for determining the electron collision ionization cross sections of complex molecules and can provide valuable insights into the dynamics process. Apart from its fundamental importance, this study has far‐reaching implications for gas discharge, low‐temperature plasmas, and fusion edge plasmas and so forth.

show abstract

{}_c

for C

{}_5

{}_6

and C

{}_4

{}_2

. Uddin et al [9] calculated the Q

{}_c

for C

{}_4

and C

{}_5

isomeric alcohols using the complex scattering potential ionization contribution method.…”

Section: Introductionmentioning

confidence: 99%

“…For the molecules CH

{}_4

, C

{}_3

{}_8

, C

{}_5

{}_8

, C

{}_6

{}_{10}

, C

{}_6

, C

{}_2

{}_6

O, and C

{}_6

{}_6

{}_c

. (i) The multicenter distorted‐wave model fully incorporates nuclear terms in the ionization transition amplitude.…”

Section: Introductionmentioning

confidence: 99%

Investigation of the cross sections for electron collision ionization of complex molecules

Chen

2024

Int J of Quantum Chemistry

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Cross sections for electron collision with pyridine [C₅H₅N] molecule

et al. 2018

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The absolute grand -total cross section (TCS) for electron scattering from pyridine, C 5 H 5 N, molecules has been measured at impact energies from 0.6 to 300 eV in the linear electrontransmission experiment. The obtained TCS energy dependence appears to be typical for targets of high electric dipole moment; the cross section generally decreases with rising energy, except for the 3-20 eV range, where a broad enhancement peaked near 8.5 eV is clearly visible. Below 10 eV, some weak structures which can be attributed to resonant scattering processes are also discernible.The present TCS energy dependence is compared with TCS experimental data obtained recently for energies above 13 eV by Traoré Dubuis et al. [26]. The TCS for pyridine has been confronted with TCS for benzene to search how the replacement of the CH group in the benzene ring with the nitrogen atom influences the electron scattering process. In addition, for pyridine and its halogenated derivatives: 2-chloropyridine [2-C 5 H 4 ClN] and 2-bromopyridine [2-C 5 H 4 BrN], integral elastic (ECS) and ionization (ICS) cross sections have been calculated at intermediate and high electron-impact energies within semiempirical approaches. For pyridine the sum of ECS and ICS is in reasonable agreement with the measured TCS above 40 eV.

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Recent total cross section measurements in electron scattering from molecules

Szmytkowski

Możejko

2020

Eur. Phys. J. D

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The grand-total cross sections (TCSs) for electron scattering from a range of molecules, measured over the period 2009-2019 in various laboratories, with the use of different electron transmission systems, are reviewed. Where necessary, the presented TCS data are also compared to earlier results. Collection of investigated molecular targets (biomolecules, biofuels, molecules of technological application, hydrocarbons) reflects their current interest in biology, medicine, ecology and industry. Most of measurements covered the energy range from about 1 eV to some hundreds of eV, with a few exceptions extending those limits down to near thermal or up to almost high impact energies. The importance of reliable TCS data in the field of electron-scattering physics is emphasized. Problems encountered in TCS experiments are also specified.

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Cross-sections for electron-scattering from 2-methyl-1-buten-3-yne, C5H6, molecules

Cited by 3 publications

References 53 publications

Investigation of the cross sections for electron collision ionization of complex molecules

Investigation of the cross sections for electron collision ionization of complex molecules

Cross sections for electron collision with pyridine [C₅H₅N] molecule

Recent total cross section measurements in electron scattering from molecules

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Cross-sections for electron-scattering from 2-methyl-1-buten-3-yne, C5H6, molecules

Cited by 3 publications

References 53 publications

Investigation of the cross sections for electron collision ionization of complex molecules

Investigation of the cross sections for electron collision ionization of complex molecules

Cross sections for electron collision with pyridine [C5H5N] molecule

Recent total cross section measurements in electron scattering from molecules

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Product

Resources

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Cross sections for electron collision with pyridine [C₅H₅N] molecule