The efficient calculation of electron impact ionization cross sections with effective core potentials

Graves, Vincent; Cooper, Bridgette; Tennyson, Jonathan

doi:10.1063/5.0039465

Cited by 21 publications

(17 citation statements)

References 69 publications

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“…Recently, we have applied the BEB model to the para-benzoquinone (pBQ) molecule and confirmed its accuracy. Also, Graves et al [30] employed the BEB model along with pseudopotentials (of effective core potentials) for a series of molecules with heavy atoms and obtained results in good agreement with previous theoretical and experimental results.…”

Section: Introductionsupporting

confidence: 70%

A model potential for computing total ionization cross sections of atoms and molecules by electron impact

et al. 2021

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We propose a model potential for computing total ionization cross sections for atoms and molecules by electron impact. The potential is obtained by a fitting procedure using the Binary-Encounter-Bethe model cross sections as a starting point. We present total ionization cross section for hydrogen, carbon, nitrogen and oxygen atoms and for hydrogen, nitrogen, water, methane and benzene molecules. The results obtained with our model potential are compared with results obtained with the Binary-Encounter-Bethe model and with the first Born approximation, and agreement is quite good. Our results show that this potential could be used to account for the ionization channel in an electron-molecule collision calculation.

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Section: Introductionsupporting

confidence: 70%

A model potential for computing total ionization cross sections of atoms and molecules by electron impact

et al. 2021

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“…This makes the BEB model very simple to use in comparison to other methods. Moreover, the BEB model has satisfactorily reproduced the experimental total ionization cross-sections of many molecules over a wide energy range and for different quantum chemical approaches [22][23][24][25][26].…”

Section: Introductionmentioning

confidence: 85%

“…These parameters can be obtained using quantum chemical software at different levels of theory, such as Hartree-Fock (HF), Density Functional Theory (DFT), etc., and different basis sets. The effective core potentials (ECP) can also be used to generate input parameters [22,23,28,29,[35][36][37][38]. The ECP approach is better suited to heavier atoms or molecules consisting of heavier atoms.…”

Section: The Beb Modelmentioning

confidence: 99%

Mass Spectrometry-Based Approach to Compute Electron-Impact Partial Ionization Cross-Sections of Methane, Water and Nitromethane from Threshold to 5 keV

Luthra

Goswami

Arora

et al. 2022

Atoms

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The electron impact partial ionization cross-sections of molecules such as methane, water and nitromethane are computed using a modified form of the binary encounter Bethe (BEB) formula. The modified form of the BEB model works on rescaling the molecular binding energies of the orbitals and the scaling of cross-sections using the electron ionization mass spectrometry data. The computed partial ionization cross-sections are consistent with the recommended data and are better than several experimental and theoretical results. The summed partial ionization cross-sections of different fragments also agree with the total ionization cross-sections obtained from BEB and the experimental data. This work highlights the utility of mass spectrometry in the modeling and interpretation of the ionization cross-section data. The limitations and the advantages of the modified form of the BEB model are also discussed.

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“…Figure 8 shows the electron-impact ionization cross sections of I and I 2 obtained using the binary-encounter Bethe (BEB) method [32]. These calculations were set up in QEC [11] after implementing the use of effective-core potentials (ECP) [33]. For the estimate of partial ionization cross sections, we used approximate branching ratios of 0.1 and 0.9 for reactions leading to I + 2 , and I + /I products, respectively.…”

Section: Ionizationmentioning

confidence: 99%

Electron Scattering Cross-Section Calculations for Atomic and Molecular Iodine

Ambalampitiya

Hamilton

Zatsarinny

et al. 2021

Atoms

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Cross sections for electron scattering from atomic and molecular iodine are calculated based on the R-matrix (close-coupling) method. Elastic and electronic excitation cross sections are presented for both I and I2. The dissociative electron attachment and vibrational excitation cross sections of the iodine molecule are obtained using the local complex potential approximation. Ionization cross sections are also computed for I2 using the BEB model.

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The efficient calculation of electron impact ionization cross sections with effective core potentials

Cited by 21 publications

References 69 publications

A model potential for computing total ionization cross sections of atoms and molecules by electron impact

A model potential for computing total ionization cross sections of atoms and molecules by electron impact

Mass Spectrometry-Based Approach to Compute Electron-Impact Partial Ionization Cross-Sections of Methane, Water and Nitromethane from Threshold to 5 keV

Electron Scattering Cross-Section Calculations for Atomic and Molecular Iodine

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