Triple differential cross sections for the ionization of pyrimidine by electron impact

Mouawad, Lena; Hervieux, Paul-Antoine; Cappello, C. Dal; Pansane, Jérome; Robert, Vincent; Bitar, Ziad El

doi:10.1140/epjd/e2019-90348-1

Cited by 8 publications

(13 citation statements)

References 47 publications

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“…To our knowledge, the methodology that we propose is the only one that allows the calculation of the TDCSs for complex targets without having to make such drastic approximations. In previous work, we have demonstrated that with our FBA approach, the DW TDCSs are in reasonable agreement with experimental data for formic acid [8], tetrahydrofuran [9] and pyrimidine [10] using the PA method. In this work, we show that good results are also obtained for phenol, and we also upgrade the DW model to three new models.…”

Section: Introductionsupporting

confidence: 77%

“…Finally, the TDCS is calculated for an average molecular orientation by averaging the orientation dependent TDCSs over Euler angles within the proper average method [6][7][8][9][10]:…”

Section: Theoretical Frameworkmentioning

confidence: 99%

“…The ionization of these molecules by electron impact plays a major role in inducing damage to cancerous cells especially by the resulting low energy electrons [3,4]. Hence, extensive research has been conducted in the aim of providing accurate cross sections for the electron impact ionization of biomolecules [5][6][7][8][9][10].…”

Section: Introductionmentioning

confidence: 99%

“…In this experiment, the energy resolution being higher than the binding energy separation between the targeted orbital and the following two orbitals, the detected electrons resulting from the ionization of these three orbitals could not be distinguished. This means that, for a valid comparison between theory and experiment, total theoretical TDCSs from the three orbitals should be compared to the experimental TDCSs [10]. These considerations not only add to the computing time but also make it harder to accurately judge the validity of the theory since the exact contribution of each orbital or isomer to the final result is unknown.…”

Section: Introductionmentioning

confidence: 99%

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Ionization of phenol by single electron impact: triple differential cross sections

Mouawad¹,

Hervieux²,

Cappello³

et al. 2019

J. Phys. B: At. Mol. Opt. Phys.

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Triple differential cross sections (TDCS) for the ionization by single electron impact of the highest and next-highest occupied molecular orbitals of phenol are provided in this work. A first Born approach is used, describing the ejected electron by a distorted wave. The molecular wave functions are developed in a single-center form using the computational chemistry program Gaussian. The TDCSs are calculated for an unknown molecular orientation with the proper average (PA) approach and using four different models. In the distorted wave model (DW) the atoms positions do not intervene in the interaction potential between the incoming electron and the molecular target while in the distorted wave multicenter model (DW-MC) they are taken into account. In the DW-Gamow and the DW-MC-Gamow models, the repulsion between the outgoing electrons is described by adding the Gamow factor to the DW and DW-MC models. In general, all results are in good agreement with the experimental data. A small difference is observed between the DW and DW-MC results in the recoil region. Adding the Gamow factor improves the angular position and the relative amplitude of the two peaks observed in the binary region. When the TDCSs are compared to other theoretical results relying on the orientation averaged molecular orbital (OAMO) approximation, the improved agreement with the experimental data reinforces the importance of the proper average approach.

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Section: Introductionsupporting

confidence: 77%

“…Finally, the TDCS is calculated for an average molecular orientation by averaging the orientation dependent TDCSs over Euler angles within the proper average method [6][7][8][9][10]:…”

Section: Theoretical Frameworkmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Ionization of phenol by single electron impact: triple differential cross sections

Mouawad¹,

Hervieux²,

Cappello³

et al. 2019

J. Phys. B: At. Mol. Opt. Phys.

Self Cite

View full text Add to dashboard Cite

show abstract

“…In a series of papers [45][46][47][48] we have proposed a quantum approach to calculate total and differential cross sections for the electron impact ionization of complex molecules (formic acid, tetrahydrofuran, pyrimidine...). By integrating the most differential cross sections (here the triply differential cross sections), we can easily retrieve the doubly differential (DDCS), simply differential and total cross sections.…”

Section: Xps Spectramentioning

confidence: 99%