Ab Initio Study of Electron Capture in Collisions of Protons with CO<sub>2</sub> Molecules
Ab initio calculations of cross sections for electron capture by protons in collisions with CO<sub>2</sub> are carried out at energies between 100 eV/u and 50 keV/u, employing a semiclassical method within the Franck–Condon framework. The scattering wave function is expanded in a set of...
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MDPI AG
2024-12-01
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| Series: | Molecules |
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| author | Luis Méndez Ismanuel Rabadán |
| author_facet | Luis Méndez Ismanuel Rabadán |
| author_sort | Luis Méndez |
| collection | DOAJ |
| description | Ab initio calculations of cross sections for electron capture by protons in collisions with CO<sub>2</sub> are carried out at energies between 100 eV/u and 50 keV/u, employing a semiclassical method within the Franck–Condon framework. The scattering wave function is expanded in a set of ab initio electronic wave functions of the HCO<sub>2</sub><sup>+</sup> supermolecule. The calculation is performed on several trajectory orientations to obtain orientation-averaged total cross sections. A two-state model with an exponential interaction between the entrance and the lowest charge transfer channel is proposed to describe the main aspects of the charge transfer process and to estimate the precision of the molecular expansion. The symmetry of the HOMO <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>π</mi><mi>g</mi></msub></semantics></math></inline-formula> of CO<sub>2</sub> is relevant to choose the signs of the molecular functions and to set up the orientation average of the cross sections. Very good agreement is found with the experimental charge transfer cross sections. |
| format | Article |
| id | doaj-art-1ed5712aeeec4944bdada09024e60ebf |
| institution | Kabale University |
| issn | 1420-3049 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | MDPI AG |
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| series | Molecules |
| spelling | doaj-art-1ed5712aeeec4944bdada09024e60ebf2025-01-10T13:18:48ZengMDPI AGMolecules1420-30492024-12-013017410.3390/molecules30010074Ab Initio Study of Electron Capture in Collisions of Protons with CO<sub>2</sub> MoleculesLuis Méndez0Ismanuel Rabadán1Departamento de Química, Universidad Autónoma de Madrid, Cantoblanco, 28049 Madrid, SpainDepartamento de Química, Universidad Autónoma de Madrid, Cantoblanco, 28049 Madrid, SpainAb initio calculations of cross sections for electron capture by protons in collisions with CO<sub>2</sub> are carried out at energies between 100 eV/u and 50 keV/u, employing a semiclassical method within the Franck–Condon framework. The scattering wave function is expanded in a set of ab initio electronic wave functions of the HCO<sub>2</sub><sup>+</sup> supermolecule. The calculation is performed on several trajectory orientations to obtain orientation-averaged total cross sections. A two-state model with an exponential interaction between the entrance and the lowest charge transfer channel is proposed to describe the main aspects of the charge transfer process and to estimate the precision of the molecular expansion. The symmetry of the HOMO <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>π</mi><mi>g</mi></msub></semantics></math></inline-formula> of CO<sub>2</sub> is relevant to choose the signs of the molecular functions and to set up the orientation average of the cross sections. Very good agreement is found with the experimental charge transfer cross sections.https://www.mdpi.com/1420-3049/30/1/74ion–molecule collisionscharge transferconfiguration interaction calculations |
| spellingShingle | Luis Méndez Ismanuel Rabadán Ab Initio Study of Electron Capture in Collisions of Protons with CO<sub>2</sub> Molecules Molecules ion–molecule collisions charge transfer configuration interaction calculations |
| title | Ab Initio Study of Electron Capture in Collisions of Protons with CO<sub>2</sub> Molecules |
| title_full | Ab Initio Study of Electron Capture in Collisions of Protons with CO<sub>2</sub> Molecules |
| title_fullStr | Ab Initio Study of Electron Capture in Collisions of Protons with CO<sub>2</sub> Molecules |
| title_full_unstemmed | Ab Initio Study of Electron Capture in Collisions of Protons with CO<sub>2</sub> Molecules |
| title_short | Ab Initio Study of Electron Capture in Collisions of Protons with CO<sub>2</sub> Molecules |
| title_sort | ab initio study of electron capture in collisions of protons with co sub 2 sub molecules |
| topic | ion–molecule collisions charge transfer configuration interaction calculations |
| url | https://www.mdpi.com/1420-3049/30/1/74 |
| work_keys_str_mv | AT luismendez abinitiostudyofelectroncaptureincollisionsofprotonswithcosub2submolecules AT ismanuelrabadan abinitiostudyofelectroncaptureincollisionsofprotonswithcosub2submolecules |