Vibrational deexcitation and rotational excitation of H2 and D2 scattered from Cu(111): Adiabatic versus non-adiabatic dynamics

The following article appeared in Journal of Chemical Physic 137.6 (2012): 064707 and may be found at http://scitation.aip.org/content/aip/journal/jcp/137/6/10.1063/1.4742907

Detalles Bibliográficos
Autores: Muzas, Alberto S., Juaristi, J. Iñaki, Alducin, Maite, Kroes, Geert Jan, Díaz Oliva, Cristina, Muiño, R. Díez
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:10486/664454
Acceso en línea:http://hdl.handle.net/10486/664454
https://dx.doi.org/10.1063/1.4742907
Access Level:acceso abierto
Palabra clave:Química
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spelling Vibrational deexcitation and rotational excitation of H2 and D2 scattered from Cu(111): Adiabatic versus non-adiabatic dynamicsMuzas, Alberto S.Juaristi, J. IñakiAlducin, MaiteKroes, Geert JanDíaz Oliva, CristinaMuiño, R. DíezQuímicaThe following article appeared in Journal of Chemical Physic 137.6 (2012): 064707 and may be found at http://scitation.aip.org/content/aip/journal/jcp/137/6/10.1063/1.4742907We have studied survival and rotational excitation probabilities of H2(vi = 1, Ji = 1) and D2(vi = 1, Ji = 2) upon scattering from Cu(111) using six-dimensional (6D) adiabatic (quantum and quasi-classical) and non-adiabatic (quasi-classical) dynamics. Non-adiabatic dynamics, based on a friction model, has been used to analyze the role of electron-hole pair excitations. Comparison between adiabatic and non-adiabatic calculations reveals a smaller influence of non-adiabatic effects on the energy dependence of the vibrational deexcitation mechanism than previously suggested by low-dimensional dynamics calculations. Specifically, we show that 6D adiabatic dynamics can account for the increase of vibrational deexcitation as a function of the incidence energy, as well as for the isotope effect observed experimentally in the energy dependence for H2(D2)/Cu(100). Furthermore, a detailed analysis, based on classical trajectories, reveals that in trajectories leading to vibrational deexcitation, the minimum classical turning point is close to the top site, reflecting the multidimensionally of this mechanism. On this site, the reaction path curvature favors vibrational inelastic scattering. Finally, we show that the probability for a molecule to get close to the top site is higher for H2 than for D2, which explains the isotope effect found experimentallyThis work has been financially supported by the DGI (Project Nos. FIS2010-15127 and FIS2010-19609-C02-02), the CAM (Project No. 2009/MAT1726), the Basque Dpto. de Educación, Universidades e Investigación, and the UPV/EHU (Project No. IT-366-07)American Institute of PhysicsDepartamento de QuímicaFacultad de Ciencias20122012-08-14research articlehttp://purl.org/coar/resource_type/c_2df8fbb1VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10486/664454https://dx.doi.org/10.1063/1.4742907reponame: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:10486/6644542026-06-23T12:46:27Z
dc.title.none.fl_str_mv Vibrational deexcitation and rotational excitation of H2 and D2 scattered from Cu(111): Adiabatic versus non-adiabatic dynamics
title Vibrational deexcitation and rotational excitation of H2 and D2 scattered from Cu(111): Adiabatic versus non-adiabatic dynamics
spellingShingle Vibrational deexcitation and rotational excitation of H2 and D2 scattered from Cu(111): Adiabatic versus non-adiabatic dynamics
Muzas, Alberto S.
Química
title_short Vibrational deexcitation and rotational excitation of H2 and D2 scattered from Cu(111): Adiabatic versus non-adiabatic dynamics
title_full Vibrational deexcitation and rotational excitation of H2 and D2 scattered from Cu(111): Adiabatic versus non-adiabatic dynamics
title_fullStr Vibrational deexcitation and rotational excitation of H2 and D2 scattered from Cu(111): Adiabatic versus non-adiabatic dynamics
title_full_unstemmed Vibrational deexcitation and rotational excitation of H2 and D2 scattered from Cu(111): Adiabatic versus non-adiabatic dynamics
title_sort Vibrational deexcitation and rotational excitation of H2 and D2 scattered from Cu(111): Adiabatic versus non-adiabatic dynamics
dc.creator.none.fl_str_mv Muzas, Alberto S.
Juaristi, J. Iñaki
Alducin, Maite
Kroes, Geert Jan
Díaz Oliva, Cristina
Muiño, R. Díez
author Muzas, Alberto S.
author_facet Muzas, Alberto S.
Juaristi, J. Iñaki
Alducin, Maite
Kroes, Geert Jan
Díaz Oliva, Cristina
Muiño, R. Díez
author_role author
author2 Juaristi, J. Iñaki
Alducin, Maite
Kroes, Geert Jan
Díaz Oliva, Cristina
Muiño, R. Díez
author2_role author
author
author
author
author
dc.contributor.none.fl_str_mv Departamento de Química
Facultad de Ciencias
dc.subject.none.fl_str_mv Química
topic Química
description The following article appeared in Journal of Chemical Physic 137.6 (2012): 064707 and may be found at http://scitation.aip.org/content/aip/journal/jcp/137/6/10.1063/1.4742907
publishDate 2012
dc.date.none.fl_str_mv 2012
2012-08-14
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/10486/664454
https://dx.doi.org/10.1063/1.4742907
url http://hdl.handle.net/10486/664454
https://dx.doi.org/10.1063/1.4742907
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
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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