Ionization of CF<sub>3</sub>CH<sub>2</sub>F by Protons and Photons
(1) Background: Ionizing radiation in the Earth’s atmosphere drives key chemical transformations affecting atmospheric composition. Despite their environmental relevance, experimental data on proton collisions with hydrofluorocarbons remain limited, and theoretical models for total cross-sections an...
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2025-06-01
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| author | Carlos E. Ferreira Jorge A. de Souza-Corrêa Alexandre B. Rocha Antônio C. F. Santos |
| author_facet | Carlos E. Ferreira Jorge A. de Souza-Corrêa Alexandre B. Rocha Antônio C. F. Santos |
| author_sort | Carlos E. Ferreira |
| collection | DOAJ |
| description | (1) Background: Ionizing radiation in the Earth’s atmosphere drives key chemical transformations affecting atmospheric composition. Despite their environmental relevance, experimental data on proton collisions with hydrofluorocarbons remain limited, and theoretical models for total cross-sections and stopping power are still underdeveloped. (2) Methods: This study applies Rudd’s semiempirical model to calculate proton impact ionization cross-sections for the CF<sub>3</sub>CH<sub>2</sub>F molecule, considering contributions from both outer and inner electron shells. The model enables the estimation of differential cross-sections and the average energy of secondary electrons. In addition, we calculate the photoionization cross-sections using a discretized representation of the continuum—the so-called pseudo-spectrum—obtained through TDDFT with PBE0 as an exchange–correlation functional and compare it with the cross-section obtained for proton impact in the high-energy limit. (3) Results: The Rudd model proves highly adaptable and suitable for numerical applications. However, its validation is hindered by the scarcity of experimental data. Existing models, such as SRIM and Bethe–Bloch, show significant discrepancies due to their limited applicability at intermediate energies and lack of molecular structure consideration. (4) Conclusions: A comparison between the Rudd and BEB models reveals strong agreement in the analyzed energy range. This consistency stems from both models accounting for the molecular structure of the target, as well as from the fact that protons and electrons possess charges of the same magnitude, supporting a coherent description of ionization processes at these energies. |
| format | Article |
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| institution | Kabale University |
| issn | 2218-2004 |
| language | English |
| publishDate | 2025-06-01 |
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| spelling | doaj-art-ebe53252f2484062bf983fd6efde65082025-08-20T03:32:27ZengMDPI AGAtoms2218-20042025-06-011365810.3390/atoms13060058Ionization of CF<sub>3</sub>CH<sub>2</sub>F by Protons and PhotonsCarlos E. Ferreira0Jorge A. de Souza-Corrêa1Alexandre B. Rocha2Antônio C. F. Santos3Instituto de Física, Universidade Federal do Rio de Janeiro, Rio de Janeiro 21941-909, BrazilInstituto de Física, Universidade Federal do Rio de Janeiro, Rio de Janeiro 21941-909, BrazilInstituto de Química, Universidade Federal do Rio de Janeiro, Rio de Janeiro 21941-909, BrazilInstituto de Física, Universidade Federal do Rio de Janeiro, Rio de Janeiro 21941-909, Brazil(1) Background: Ionizing radiation in the Earth’s atmosphere drives key chemical transformations affecting atmospheric composition. Despite their environmental relevance, experimental data on proton collisions with hydrofluorocarbons remain limited, and theoretical models for total cross-sections and stopping power are still underdeveloped. (2) Methods: This study applies Rudd’s semiempirical model to calculate proton impact ionization cross-sections for the CF<sub>3</sub>CH<sub>2</sub>F molecule, considering contributions from both outer and inner electron shells. The model enables the estimation of differential cross-sections and the average energy of secondary electrons. In addition, we calculate the photoionization cross-sections using a discretized representation of the continuum—the so-called pseudo-spectrum—obtained through TDDFT with PBE0 as an exchange–correlation functional and compare it with the cross-section obtained for proton impact in the high-energy limit. (3) Results: The Rudd model proves highly adaptable and suitable for numerical applications. However, its validation is hindered by the scarcity of experimental data. Existing models, such as SRIM and Bethe–Bloch, show significant discrepancies due to their limited applicability at intermediate energies and lack of molecular structure consideration. (4) Conclusions: A comparison between the Rudd and BEB models reveals strong agreement in the analyzed energy range. This consistency stems from both models accounting for the molecular structure of the target, as well as from the fact that protons and electrons possess charges of the same magnitude, supporting a coherent description of ionization processes at these energies.https://www.mdpi.com/2218-2004/13/6/58ionizationrefrigerantstopping power |
| spellingShingle | Carlos E. Ferreira Jorge A. de Souza-Corrêa Alexandre B. Rocha Antônio C. F. Santos Ionization of CF<sub>3</sub>CH<sub>2</sub>F by Protons and Photons Atoms ionization refrigerant stopping power |
| title | Ionization of CF<sub>3</sub>CH<sub>2</sub>F by Protons and Photons |
| title_full | Ionization of CF<sub>3</sub>CH<sub>2</sub>F by Protons and Photons |
| title_fullStr | Ionization of CF<sub>3</sub>CH<sub>2</sub>F by Protons and Photons |
| title_full_unstemmed | Ionization of CF<sub>3</sub>CH<sub>2</sub>F by Protons and Photons |
| title_short | Ionization of CF<sub>3</sub>CH<sub>2</sub>F by Protons and Photons |
| title_sort | ionization of cf sub 3 sub ch sub 2 sub f by protons and photons |
| topic | ionization refrigerant stopping power |
| url | https://www.mdpi.com/2218-2004/13/6/58 |
| work_keys_str_mv | AT carloseferreira ionizationofcfsub3subchsub2subfbyprotonsandphotons AT jorgeadesouzacorrea ionizationofcfsub3subchsub2subfbyprotonsandphotons AT alexandrebrocha ionizationofcfsub3subchsub2subfbyprotonsandphotons AT antoniocfsantos ionizationofcfsub3subchsub2subfbyprotonsandphotons |