Vibrational Excitation of HDO Molecule by Electron Impact
Cross sections and thermally averaged rate coefficients for the vibrational excitation and de-excitation by electron impact on the HDO molecule are computed using a theoretical approach based entirely on first principles. This approach combines scattering matrices obtained from the UK R-matrix codes...
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MDPI AG
2025-04-01
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| Series: | Atoms |
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| Online Access: | https://www.mdpi.com/2218-2004/13/4/32 |
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| author | Mehdi Adrien Ayouz Alexandre Faure Ioan F. Schneider János Zsolt Mezei Viatcheslav Kokoouline |
| author_facet | Mehdi Adrien Ayouz Alexandre Faure Ioan F. Schneider János Zsolt Mezei Viatcheslav Kokoouline |
| author_sort | Mehdi Adrien Ayouz |
| collection | DOAJ |
| description | Cross sections and thermally averaged rate coefficients for the vibrational excitation and de-excitation by electron impact on the HDO molecule are computed using a theoretical approach based entirely on first principles. This approach combines scattering matrices obtained from the UK R-matrix codes for various geometries of the target molecule, three-dimensional vibrational states of HDO, and the vibrational frame transformation. The vibrational states of the molecule are evaluated by solving the Schrödinger equation numerically, without relying on the normal-mode approximation, which is known to be inaccurate for water molecules. As a result, couplings and transitions between the vibrational states of HDO are accurately accounted for. From the calculated cross sections, thermally averaged rate coefficients and their analytical fits are provided. Significant differences between the results for HDO and H<sub>2</sub>O are observed. Additionally, an uncertainty assessment of the obtained data is performed for potential use in modeling non-local thermodynamic equilibrium (non-LTE) spectra of water in various astrophysical environments. |
| format | Article |
| id | doaj-art-0c251dc9d92c4880a75f0a9366a1f746 |
| institution | OA Journals |
| issn | 2218-2004 |
| language | English |
| publishDate | 2025-04-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Atoms |
| spelling | doaj-art-0c251dc9d92c4880a75f0a9366a1f7462025-08-20T02:24:43ZengMDPI AGAtoms2218-20042025-04-011343210.3390/atoms13040032Vibrational Excitation of HDO Molecule by Electron ImpactMehdi Adrien Ayouz0Alexandre Faure1Ioan F. Schneider2János Zsolt Mezei3Viatcheslav Kokoouline4SPMS, CentraleSupélec, Université Paris-Saclay, 8-10 rue Joliot-Curie, F-91190 Gif-sur-Yvette, FranceUniversité Grenoble Alpes, CNRS, IPAG, F-38000 Grenoble, FranceLOMC CNRS-UMR6294, Université du Havre, F-76058 Le Havre, FranceHUN-REN Institute for Nuclear Research (ATOMKI), 4026 Debrecen, HungaryDepartment of Physics, University of Central Florida, Orlando, FL 32816, USACross sections and thermally averaged rate coefficients for the vibrational excitation and de-excitation by electron impact on the HDO molecule are computed using a theoretical approach based entirely on first principles. This approach combines scattering matrices obtained from the UK R-matrix codes for various geometries of the target molecule, three-dimensional vibrational states of HDO, and the vibrational frame transformation. The vibrational states of the molecule are evaluated by solving the Schrödinger equation numerically, without relying on the normal-mode approximation, which is known to be inaccurate for water molecules. As a result, couplings and transitions between the vibrational states of HDO are accurately accounted for. From the calculated cross sections, thermally averaged rate coefficients and their analytical fits are provided. Significant differences between the results for HDO and H<sub>2</sub>O are observed. Additionally, an uncertainty assessment of the obtained data is performed for potential use in modeling non-local thermodynamic equilibrium (non-LTE) spectra of water in various astrophysical environments.https://www.mdpi.com/2218-2004/13/4/32molecular reactive collisionsvibrational excitationframe transformationR-matrix theorycometsspace |
| spellingShingle | Mehdi Adrien Ayouz Alexandre Faure Ioan F. Schneider János Zsolt Mezei Viatcheslav Kokoouline Vibrational Excitation of HDO Molecule by Electron Impact Atoms molecular reactive collisions vibrational excitation frame transformation R-matrix theory comets space |
| title | Vibrational Excitation of HDO Molecule by Electron Impact |
| title_full | Vibrational Excitation of HDO Molecule by Electron Impact |
| title_fullStr | Vibrational Excitation of HDO Molecule by Electron Impact |
| title_full_unstemmed | Vibrational Excitation of HDO Molecule by Electron Impact |
| title_short | Vibrational Excitation of HDO Molecule by Electron Impact |
| title_sort | vibrational excitation of hdo molecule by electron impact |
| topic | molecular reactive collisions vibrational excitation frame transformation R-matrix theory comets space |
| url | https://www.mdpi.com/2218-2004/13/4/32 |
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