Ab initio study of electron capture in collisions of protons with CO2 molecules
Ab initio calculations of cross sections for electron capture by protons in collisions with CO2 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 wa...
| Autores: | ; |
|---|---|
| Tipo de documento: | Artículo |
| Fecha de publicación: | 2025 |
| País: | España |
| Institución: | Universidad Autónoma de Madrid |
| Repositorio: | Biblos-e Archivo. Repositorio Institucional de la UAM |
| Lenguaje: | Inglés |
| OAI Identifier: | oai:repositorio.uam.es:10486/718248 |
| Acceso en línea: | http://hdl.handle.net/10486/718248 https://dx.doi.org/10.3390/molecules30010074 |
| Nivel de acceso: | Acceso abierto |
| Palabra clave: | charge transfer configuration interaction calculations ion–molecule collisions Química |
| _version_ | 1878737497516670976 |
|---|---|
| author | Méndez Ambrosio, Luis |
| author2 | Rabadán Romero, Ismanuel |
| author2_role | author |
| author_browse | Méndez Ambrosio, Luis Rabadán Romero, Ismanuel |
| author_facet | Méndez Ambrosio, Luis Rabadán Romero, Ismanuel |
| author_role | author |
| collection | Biblos-e Archivo. Repositorio Institucional de la UAM |
| description | Ab initio calculations of cross sections for electron capture by protons in collisions with CO2 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 HCO2+ 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 (Formula presented.) of CO2 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 |
| eu_rights_str_mv | openAccess |
| format | article |
| id | ES_a0b229fd2e842bcac0585411eeb8bbf5 |
| institution | Universidad Autónoma de Madrid |
| instname_str | Universidad Autónoma de Madrid |
| language | eng |
| network_acronym_str | ES |
| network_name_str | España |
| oai_identifier_str | oai:repositorio.uam.es:10486/718248 |
| publishDate | 2025 |
| publishDateSort | 2025 |
| publisher | MDPI |
| publisherStr | MDPI |
| reponame_str | Biblos-e Archivo. Repositorio Institucional de la UAM |
| spelling | Ab initio study of electron capture in collisions of protons with CO2 molecules Méndez Ambrosio, Luis Rabadán Romero, Ismanuel charge transfer configuration interaction calculations ion–molecule collisions Química Ab initio calculations of cross sections for electron capture by protons in collisions with CO2 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 HCO2+ 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 (Formula presented.) of CO2 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 MDPI http://hdl.handle.net/10486/718248 https://dx.doi.org/10.3390/molecules30010074 |
| spellingShingle | Ab initio study of electron capture in collisions of protons with CO2 molecules Méndez Ambrosio, Luis charge transfer configuration interaction calculations ion–molecule collisions Química |
| title | Ab initio study of electron capture in collisions of protons with CO2 molecules |
| title_full | Ab initio study of electron capture in collisions of protons with CO2 molecules |
| title_fullStr | Ab initio study of electron capture in collisions of protons with CO2 molecules |
| title_full_unstemmed | Ab initio study of electron capture in collisions of protons with CO2 molecules |
| title_short | Ab initio study of electron capture in collisions of protons with CO2 molecules |
| title_sort | Ab initio study of electron capture in collisions of protons with CO2 molecules |
| topic | charge transfer configuration interaction calculations ion–molecule collisions Química |
| topic_facet | charge transfer configuration interaction calculations ion–molecule collisions Química |
| url | http://hdl.handle.net/10486/718248 https://dx.doi.org/10.3390/molecules30010074 |