Cargando…

Charge Transfer and Electron Production in Proton Collisions with Uracil: A Classical and Semiclassical Study

Cross sections for charge transfer and ionization in proton–uracil collisions are studied, for collision energies [Formula: see text] keV, using two computational models. At low energies, below 20 keV, the charge transfer total cross section is calculated employing a semiclassical close-coupling exp...

Descripción completa

Detalles Bibliográficos
Autores principales: Illescas, Clara, Méndez, Luis, Bernedo, Santiago, Rabadán, Ismanuel
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9916859/
https://www.ncbi.nlm.nih.gov/pubmed/36768496
http://dx.doi.org/10.3390/ijms24032172
_version_ 1784886228690141184
author Illescas, Clara
Méndez, Luis
Bernedo, Santiago
Rabadán, Ismanuel
author_facet Illescas, Clara
Méndez, Luis
Bernedo, Santiago
Rabadán, Ismanuel
author_sort Illescas, Clara
collection PubMed
description Cross sections for charge transfer and ionization in proton–uracil collisions are studied, for collision energies [Formula: see text] 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: see text]. 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: see text] , 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.
format Online
Article
Text
id pubmed-9916859
institution National Center for Biotechnology Information
language English
publishDate 2023
publisher MDPI
record_format MEDLINE/PubMed
spelling pubmed-99168592023-02-11 Charge Transfer and Electron Production in Proton Collisions with Uracil: A Classical and Semiclassical Study Illescas, Clara Méndez, Luis Bernedo, Santiago Rabadán, Ismanuel Int J Mol Sci Article Cross sections for charge transfer and ionization in proton–uracil collisions are studied, for collision energies [Formula: see text] 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: see text]. 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: see text] , 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. MDPI 2023-01-21 /pmc/articles/PMC9916859/ /pubmed/36768496 http://dx.doi.org/10.3390/ijms24032172 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Illescas, Clara
Méndez, Luis
Bernedo, Santiago
Rabadán, Ismanuel
Charge Transfer and Electron Production in Proton Collisions with Uracil: A Classical and Semiclassical Study
title Charge Transfer and Electron Production in Proton Collisions with Uracil: A Classical and Semiclassical Study
title_full Charge Transfer and Electron Production in Proton Collisions with Uracil: A Classical and Semiclassical Study
title_fullStr Charge Transfer and Electron Production in Proton Collisions with Uracil: A Classical and Semiclassical Study
title_full_unstemmed Charge Transfer and Electron Production in Proton Collisions with Uracil: A Classical and Semiclassical Study
title_short Charge Transfer and Electron Production in Proton Collisions with Uracil: A Classical and Semiclassical Study
title_sort charge transfer and electron production in proton collisions with uracil: a classical and semiclassical study
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9916859/
https://www.ncbi.nlm.nih.gov/pubmed/36768496
http://dx.doi.org/10.3390/ijms24032172
work_keys_str_mv AT illescasclara chargetransferandelectronproductioninprotoncollisionswithuracilaclassicalandsemiclassicalstudy
AT mendezluis chargetransferandelectronproductioninprotoncollisionswithuracilaclassicalandsemiclassicalstudy
AT bernedosantiago chargetransferandelectronproductioninprotoncollisionswithuracilaclassicalandsemiclassicalstudy
AT rabadanismanuel chargetransferandelectronproductioninprotoncollisionswithuracilaclassicalandsemiclassicalstudy