Charge Transfer and Electron Production in Proton Collisions with Uracil: A Classical and Semiclassical Study
EntityUAM. Departamento de Química
10.3390/ijms24032172International Journal of Molecular Sciences 24.3 (2023): 2172
ISSN1661-6596 (print); 1422-0067 (online)
ProjectGobierno de España. FIS2017-84684-R; Gobierno de España. PLEC2022-009256; Comunidad de Madrid. P2022/BMD-7434
SubjectsCharge Transfer Between Proton and Uracil; Ion Collisions with Biomolecules; Ionization of Uracil by Proton Impact; Química
Rights© 2023 by the authors. Licensee MDPI, Basel, Switzerland
Esta obra está bajo una Licencia Creative Commons Atribución 4.0 Internacional.
Cross sections for charge transfer and ionization in proton–uracil collisions are studied, for collision energies (Formula presented.) keV, using two computational models. At low energies, below 20 keV, the charge transfer total cross section is calculated employing a semiclassical close-coupling expansion in terms of the electronic functions of the supermolecule (H-uracil) (Formula presented.). At energies above 20 keV, a classical-trajectory Monte Carlo method is employed. The cross sections for charge transfer at low energies have not been previously reported and have high values of the order of 40 Å (Formula presented.), and, at the highest energies of the present calculation, they show good agreement with the previous results. The classical-trajectory Monte Carlo calculation provides a charge transfer and electron production cross section in reasonable agreement with the available experiments. The individual molecular orbital contributions to the total electron production and charge transfer cross sections are analyzed in terms of their energies; this permits the extension of the results to other molecular targets, provided the values of the corresponding orbital energies are known
Google Scholar:Illescas Rojas, Clara Matilde - Méndez Ambrosio, Luis - Bernedo, Santiago - Rabadán, Ismanuel
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