Ab initio calculation of electron-capture cross sections in H++BeH collisions
We present calculations of electron-capture cross sections in collisions of H+ with BeH molecules in the energy range 25 eV <E< 10 keV. We discuss the validity of the models employed to describe nonadiabatic ion-molecule collisions, specifically the eikonal approximation, the Franck-Condon app...
| Autores: | , , , , |
|---|---|
| Tipo de recurso: | artículo |
| Fecha de publicación: | 2017 |
| País: | España |
| Institución: | Universidad Autónoma de Madrid |
| Repositorio: | Biblos-e Archivo. Repositorio Institucional de la UAM |
| Idioma: | inglés |
| OAI Identifier: | oai:repositorio.uam.es:10486/699781 |
| Acceso en línea: | http://hdl.handle.net/10486/699781 https://dx.doi.org/10.1103/PhysRevA.96.032714 |
| Access Level: | acceso abierto |
| Palabra clave: | Couplings Molecules Franck-Condon approximation Ion-molecule collisions Calculations Matemáticas |
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Ab initio calculation of electron-capture cross sections in H++BeH collisionsRabadán Romero, IsmanuelMéndez Ambrosio, LuisGao, J. W.Wu, Y.Wang, J. G.CouplingsMoleculesFranck-Condon approximationIon-molecule collisionsCalculationsMatemáticasWe present calculations of electron-capture cross sections in collisions of H+ with BeH molecules in the energy range 25 eV <E< 10 keV. We discuss the validity of the models employed to describe nonadiabatic ion-molecule collisions, specifically the eikonal approximation, the Franck-Condon approximation, and the isotropic approximation to obtain orientation-averaged cross sections, which is based on the infinite-order sudden approximation. The calculation using the Franck-Condon approximation leads to a total electron-capture cross section that is practically independent of the collision energy with a value of around 25 A˚ 2 . The calculations using the more accurate sudden vibrational approximation indicate that the Franck-Condon approximation overestimates the electron-capture cross section by at most 20%. At E < 1 keV, the main product of the electroncapture process is the formation of BeH+(2 1+)+H(1s). At higher energies, the cross sections for formation of BeH+(2 1 Σ+)+H(1s) and BeH+(1 3 Σ+)+H(1s) are practically identical. The Coriolis couplings are particularly relevant to the mechanism of this reaction, which precludes the merging of semiclassical (including Coriolis couplings) and quantal results (neglecting Coriolis couplings) in the energy range of the present calculationThis work has been partially supported by a Project Universidad Autónoma de Madrid—Banco Santander de Cooperación Interuniversitaria con Asia and Ministerio de Economía y Competitividad (Spain) (Grant No. ENE2014-52432-R)American Physical SocietyDepartamento de QuímicaFacultad de Ciencias20172017-09-17research articlehttp://purl.org/coar/resource_type/c_2df8fbb1AMhttp://purl.org/coar/version/c_ab4af688f83e57aainfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10486/699781https://dx.doi.org/10.1103/PhysRevA.96.032714reponame:Biblos-e Archivo. Repositorio Institucional de la UAMinstname:Universidad Autónoma de MadridInglésengopen accesshttp://purl.org/coar/access_right/c_abf2info:eu-repo/semantics/openAccessoai:repositorio.uam.es:10486/6997812026-06-23T12:46:27Z |
| dc.title.none.fl_str_mv |
Ab initio calculation of electron-capture cross sections in H++BeH collisions |
| title |
Ab initio calculation of electron-capture cross sections in H++BeH collisions |
| spellingShingle |
Ab initio calculation of electron-capture cross sections in H++BeH collisions Rabadán Romero, Ismanuel Couplings Molecules Franck-Condon approximation Ion-molecule collisions Calculations Matemáticas |
| title_short |
Ab initio calculation of electron-capture cross sections in H++BeH collisions |
| title_full |
Ab initio calculation of electron-capture cross sections in H++BeH collisions |
| title_fullStr |
Ab initio calculation of electron-capture cross sections in H++BeH collisions |
| title_full_unstemmed |
Ab initio calculation of electron-capture cross sections in H++BeH collisions |
| title_sort |
Ab initio calculation of electron-capture cross sections in H++BeH collisions |
| dc.creator.none.fl_str_mv |
Rabadán Romero, Ismanuel Méndez Ambrosio, Luis Gao, J. W. Wu, Y. Wang, J. G. |
| author |
Rabadán Romero, Ismanuel |
| author_facet |
Rabadán Romero, Ismanuel Méndez Ambrosio, Luis Gao, J. W. Wu, Y. Wang, J. G. |
| author_role |
author |
| author2 |
Méndez Ambrosio, Luis Gao, J. W. Wu, Y. Wang, J. G. |
| author2_role |
author author author author |
| dc.contributor.none.fl_str_mv |
Departamento de Química Facultad de Ciencias |
| dc.subject.none.fl_str_mv |
Couplings Molecules Franck-Condon approximation Ion-molecule collisions Calculations Matemáticas |
| topic |
Couplings Molecules Franck-Condon approximation Ion-molecule collisions Calculations Matemáticas |
| description |
We present calculations of electron-capture cross sections in collisions of H+ with BeH molecules in the energy range 25 eV <E< 10 keV. We discuss the validity of the models employed to describe nonadiabatic ion-molecule collisions, specifically the eikonal approximation, the Franck-Condon approximation, and the isotropic approximation to obtain orientation-averaged cross sections, which is based on the infinite-order sudden approximation. The calculation using the Franck-Condon approximation leads to a total electron-capture cross section that is practically independent of the collision energy with a value of around 25 A˚ 2 . The calculations using the more accurate sudden vibrational approximation indicate that the Franck-Condon approximation overestimates the electron-capture cross section by at most 20%. At E < 1 keV, the main product of the electroncapture process is the formation of BeH+(2 1+)+H(1s). At higher energies, the cross sections for formation of BeH+(2 1 Σ+)+H(1s) and BeH+(1 3 Σ+)+H(1s) are practically identical. The Coriolis couplings are particularly relevant to the mechanism of this reaction, which precludes the merging of semiclassical (including Coriolis couplings) and quantal results (neglecting Coriolis couplings) in the energy range of the present calculation |
| publishDate |
2017 |
| dc.date.none.fl_str_mv |
2017 2017-09-17 |
| dc.type.none.fl_str_mv |
research article http://purl.org/coar/resource_type/c_2df8fbb1 AM http://purl.org/coar/version/c_ab4af688f83e57aa |
| dc.type.openaire.fl_str_mv |
info:eu-repo/semantics/article |
| format |
article |
| dc.identifier.none.fl_str_mv |
http://hdl.handle.net/10486/699781 https://dx.doi.org/10.1103/PhysRevA.96.032714 |
| url |
http://hdl.handle.net/10486/699781 https://dx.doi.org/10.1103/PhysRevA.96.032714 |
| dc.language.none.fl_str_mv |
Inglés eng |
| language_invalid_str_mv |
Inglés |
| language |
eng |
| dc.rights.none.fl_str_mv |
open access http://purl.org/coar/access_right/c_abf2 |
| dc.rights.openaire.fl_str_mv |
info:eu-repo/semantics/openAccess |
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open access http://purl.org/coar/access_right/c_abf2 |
| eu_rights_str_mv |
openAccess |
| dc.format.none.fl_str_mv |
application/pdf |
| dc.publisher.none.fl_str_mv |
American Physical Society |
| publisher.none.fl_str_mv |
American Physical Society |
| dc.source.none.fl_str_mv |
reponame:Biblos-e Archivo. Repositorio Institucional de la UAM instname:Universidad Autónoma de Madrid |
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Universidad Autónoma de Madrid |
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Biblos-e Archivo. Repositorio Institucional de la UAM |
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Biblos-e Archivo. Repositorio Institucional de la UAM |
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1869403630187053056 |
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15.300719 |