The He + H2+ → HeH+ + H reaction: Ab initio studies of the potential energy surface, benchmark time-independent quantum dynamics in an extended energy range and comparison with experiments

The following article appeared in Journal of Chemical Physics 137.24 (2012): 244306 and may be found at http://scitation.aip.org/content/aip/journal/jcp/137/24/10.1063/1.4772651

Detalles Bibliográficos
Autores: Aguado Gómez, Alfredo, Cavalli, Simonetta, De Fazio, Dario, De Castro-Vítores, Miguel, Aquilanti, Vincenzo
Tipo de recurso: artículo
Fecha de publicación:2012
País:España
Institución:Universidad Autónoma de Madrid
Repositorio:Biblos-e Archivo. Repositorio Institucional de la UAM
Idioma:inglés
OAI Identifier:oai:repositorio.uam.es:10486/664510
Acceso en línea:http://hdl.handle.net/10486/664510
https://dx.doi.org/10.1063/1.4772651
Access Level:acceso abierto
Palabra clave:Química
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spelling The He + H2+ → HeH+ + H reaction: Ab initio studies of the potential energy surface, benchmark time-independent quantum dynamics in an extended energy range and comparison with experimentsAguado Gómez, AlfredoCavalli, SimonettaDe Fazio, DarioDe Castro-Vítores, MiguelAquilanti, VincenzoQuímicaThe following article appeared in Journal of Chemical Physics 137.24 (2012): 244306 and may be found at http://scitation.aip.org/content/aip/journal/jcp/137/24/10.1063/1.4772651In this work we critically revise several aspects of previous ab initio quantum chemistry studies [P. Palmieri, Mol. Phys. 98, 1835 (2000); C. N. Ramachandran, et al., Chem. Phys. Lett. 469, 26 (2009)] of the HeH2+ system. New diatomic curves for the H2+ and HeH+ molecular ions, which provide vibrational frequencies at a near spectroscopic level of accuracy, have been generated to test the quality of the diatomic terms employed in the previous analytical fittings. The reliability of the global potential energy surfaces has also been tested performing benchmark quantum scattering calculations within the time-independent approach in an extended interval of energies. In particular, the total integral cross sections have been calculated in the total collision energy range 0.955-2.400 eV for the scattering of the He atom by the ortho- and para-hydrogen molecular ion. The energy profiles of the total integral cross sections for selected vibro-rotational states of H2+ (v = 0,...,5 and j = 1,... ,7) show a strong rotational enhancement for the lower vibrational states which becomes weaker as the vibrational quantum number increases. Comparison with several available experimental data is presented and discussedThe work has been performed under the HPC-EUROPA2 project (Project No.: 228398) with the support of the European Commission - Capacities Area - Research Infrastructures. D.D.F., V.A., and S.C. thank also the Italian MIUR for PRIN contracts. A.A. acknowledges support by the program CONSOLIDERINGENIO of Ministerio de Economia y Competitividad (Spain) under Grant No. CSD2009-00038, entitled “Molecular Astrophysics: the Herschel and Alma Era,” Grant No. FIS2011-29596-C02-02, and by Comunidad Autonoma de Madrid (CAM) under Grant No. S-2009/MAT/1467American Institute of PhysicsDepartamento de Química Física AplicadaFacultad de Ciencias20122012-12-28research articlehttp://purl.org/coar/resource_type/c_2df8fbb1VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10486/664510https://dx.doi.org/10.1063/1.4772651reponame:Biblos-e Archivo. Repositorio Institucional de la UAMinstname:Universidad Autónoma de MadridInglésengEuropean Commission http://dx.doi.org/10.13039/501100000780 Framework Programme Seven 228398open accesshttp://purl.org/coar/access_right/c_abf2info:eu-repo/semantics/openAccessoai:repositorio.uam.es:10486/6645102026-06-23T12:46:27Z
dc.title.none.fl_str_mv The He + H2+ → HeH+ + H reaction: Ab initio studies of the potential energy surface, benchmark time-independent quantum dynamics in an extended energy range and comparison with experiments
title The He + H2+ → HeH+ + H reaction: Ab initio studies of the potential energy surface, benchmark time-independent quantum dynamics in an extended energy range and comparison with experiments
spellingShingle The He + H2+ → HeH+ + H reaction: Ab initio studies of the potential energy surface, benchmark time-independent quantum dynamics in an extended energy range and comparison with experiments
Aguado Gómez, Alfredo
Química
title_short The He + H2+ → HeH+ + H reaction: Ab initio studies of the potential energy surface, benchmark time-independent quantum dynamics in an extended energy range and comparison with experiments
title_full The He + H2+ → HeH+ + H reaction: Ab initio studies of the potential energy surface, benchmark time-independent quantum dynamics in an extended energy range and comparison with experiments
title_fullStr The He + H2+ → HeH+ + H reaction: Ab initio studies of the potential energy surface, benchmark time-independent quantum dynamics in an extended energy range and comparison with experiments
title_full_unstemmed The He + H2+ → HeH+ + H reaction: Ab initio studies of the potential energy surface, benchmark time-independent quantum dynamics in an extended energy range and comparison with experiments
title_sort The He + H2+ → HeH+ + H reaction: Ab initio studies of the potential energy surface, benchmark time-independent quantum dynamics in an extended energy range and comparison with experiments
dc.creator.none.fl_str_mv Aguado Gómez, Alfredo
Cavalli, Simonetta
De Fazio, Dario
De Castro-Vítores, Miguel
Aquilanti, Vincenzo
author Aguado Gómez, Alfredo
author_facet Aguado Gómez, Alfredo
Cavalli, Simonetta
De Fazio, Dario
De Castro-Vítores, Miguel
Aquilanti, Vincenzo
author_role author
author2 Cavalli, Simonetta
De Fazio, Dario
De Castro-Vítores, Miguel
Aquilanti, Vincenzo
author2_role author
author
author
author
dc.contributor.none.fl_str_mv Departamento de Química Física Aplicada
Facultad de Ciencias
dc.subject.none.fl_str_mv Química
topic Química
description The following article appeared in Journal of Chemical Physics 137.24 (2012): 244306 and may be found at http://scitation.aip.org/content/aip/journal/jcp/137/24/10.1063/1.4772651
publishDate 2012
dc.date.none.fl_str_mv 2012
2012-12-28
dc.type.none.fl_str_mv research article
http://purl.org/coar/resource_type/c_2df8fbb1
VoR
http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10486/664510
https://dx.doi.org/10.1063/1.4772651
url http://hdl.handle.net/10486/664510
https://dx.doi.org/10.1063/1.4772651
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.relation.none.fl_str_mv European Commission http://dx.doi.org/10.13039/501100000780 Framework Programme Seven 228398
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
rights_invalid_str_mv 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 Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
dc.source.none.fl_str_mv reponame:Biblos-e Archivo. Repositorio Institucional de la UAM
instname:Universidad Autónoma de Madrid
instname_str Universidad Autónoma de Madrid
reponame_str Biblos-e Archivo. Repositorio Institucional de la UAM
collection Biblos-e Archivo. Repositorio Institucional de la UAM
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repository.mail.fl_str_mv
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