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Cross-Section Calculations for Electron-Impact Ionization of Pyrimidine Molecule and Its Halogenated Derivatives: 2-Chloropyrimidine, 5-Chloropyrimidine, 2-Bromopyrimidine and 5-Bromopyrimidine
Abstract
The total cross-sections for the single electron-impact ionization of pyrimidine (C4H4N2), 2-chloropyrimidine (2-C4H3ClN2), 5-chloropyrimidine (5-C4H3ClN2), 2-bromopyrimidine (2-C4H3BrN2) and 5-bromopyrimidine (5-C4H3BrN2) molecules have been calculated with the binary-encounter-Bethe model from the ionization threshold up to 5 keV. The input data for the BEB calculations concerning electronic structure of the studied targets have been obtained with quantum chemical methods including the Hartree–Fock (H-F) and the outer valence Green function (OVGF) methods. The calculated cross-section for the ionization of the pyrimidine molecules due to electron impact is compared with available experimental and theoretical data. The question of the magnitude the pyrimidine ionization cross-section is also discussed, as is the efficiency of the ionization process of studied halogenated derivatives of pyrimidine.
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Details
- Category:
- Articles
- Type:
- artykuły w czasopismach
- Published in:
-
MOLECULES
no. 30,
ISSN: 1420-3049 - Language:
- English
- Publication year:
- 2025
- Bibliographic description:
- Żywicka B., Możejko P.: Cross-Section Calculations for Electron-Impact Ionization of Pyrimidine Molecule and Its Halogenated Derivatives: 2-Chloropyrimidine, 5-Chloropyrimidine, 2-Bromopyrimidine and 5-Bromopyrimidine// MOLECULES -,iss. 1 (2025), s.6/1-6/16
- DOI:
- Digital Object Identifier (open in new tab) 10.3390/molecules30010006
- Sources of funding:
-
- Statutory activity/subsidy
- Verified by:
- Gdańsk University of Technology
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