Cross-Section Calculations for Electron-Impact Ionization of Pyrimidine Molecule and Its Halogenated Derivatives: 2-Chloropyrimidine, 5-Chloropyrimidine, 2-Bromopyrimidine and 5-Bromopyrimidine
The total cross-sections for the single electron-impact ionization of pyrimidine (C<sub>4</sub>H<sub>4</sub>N<sub>2</sub>), 2-chloropyrimidine (2-C<sub>4</sub>H<sub>3</sub>ClN<sub>2</sub>), 5-chloropyrimidine (5-C<sub>4<...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2024-12-01
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| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/30/1/6 |
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| Summary: | The total cross-sections for the single electron-impact ionization of pyrimidine (C<sub>4</sub>H<sub>4</sub>N<sub>2</sub>), 2-chloropyrimidine (2-C<sub>4</sub>H<sub>3</sub>ClN<sub>2</sub>), 5-chloropyrimidine (5-C<sub>4</sub>H<sub>3</sub>ClN<sub>2</sub>), 2-bromopyrimidine (2-C<sub>4</sub>H<sub>3</sub>BrN<sub>2</sub>) and 5-bromopyrimidine (5-C<sub>4</sub>H<sub>3</sub>BrN<sub>2</sub>) 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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| ISSN: | 1420-3049 |