Semi-empirical calculations of the vibrational frequency of carbon monoxide adsorbed on noble metal single-crystal surfaces

Autores
Paredes Olivera, P. A.; Leiva, E. P. M.; Castro, Eduardo Alberto; Arvia, Alejandro Jorge
Año de publicación
1993
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this work we perform a theoretical analysis of the shift of the observed IR reflection—absorption spectroscopy (IRRAS) band of CO adsorbed on Pt(111), Rh(111) and Pt(100) single crystals as a function of both the degree of CO surface coverage and the electric potential applied at either the metal—vacuum or the metal—solution interface. The wavefunctions obtained using a modified extended Hückel molecular orbital (EHMO) method are used to predict the vibrational frequency data. The Pt(110), Rh(111) and Pt(111) single crystals are modelled by bilayer clusters of 25 and 22 atoms respectively. A theoretical description of the observed IRRAS shift is analysed by means of a population analysis of CO molecular orbitals, which confirms the donation—back-donation model.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Materia
Ciencias Exactas
Química
carbon monoxide
extended Hückel molecular orbital
IRRAS
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/126557
Acceder
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oai_identifier_str oai:sedici.unlp.edu.ar:10915/126557
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling Semi-empirical calculations of the vibrational frequency of carbon monoxide adsorbed on noble metal single-crystal surfacesParedes Olivera, P. A.Leiva, E. P. M.Castro, Eduardo AlbertoArvia, Alejandro JorgeCiencias ExactasQuímicacarbon monoxideextended Hückel molecular orbitalIRRASIn this work we perform a theoretical analysis of the shift of the observed IR reflection—absorption spectroscopy (IRRAS) band of CO adsorbed on Pt(111), Rh(111) and Pt(100) single crystals as a function of both the degree of CO surface coverage and the electric potential applied at either the metal—vacuum or the metal—solution interface. The wavefunctions obtained using a modified extended Hückel molecular orbital (EHMO) method are used to predict the vibrational frequency data. The Pt(110), Rh(111) and Pt(111) single crystals are modelled by bilayer clusters of 25 and 22 atoms respectively. A theoretical description of the observed IRRAS shift is analysed by means of a population analysis of CO molecular orbitals, which confirms the donation—back-donation model.Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas1993-06-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf65-79http://sedici.unlp.edu.ar/handle/10915/126557enginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/0022072893802246info:eu-repo/semantics/altIdentifier/issn/1572-6657info:eu-repo/semantics/altIdentifier/doi/10.1016/0022-0728(93)80224-6info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/4.0/Creative Commons Attribution 4.0 International (CC BY 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-10-22T17:11:25Zoai:sedici.unlp.edu.ar:10915/126557Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-10-22 17:11:26.186SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Semi-empirical calculations of the vibrational frequency of carbon monoxide adsorbed on noble metal single-crystal surfaces
title Semi-empirical calculations of the vibrational frequency of carbon monoxide adsorbed on noble metal single-crystal surfaces
spellingShingle Semi-empirical calculations of the vibrational frequency of carbon monoxide adsorbed on noble metal single-crystal surfaces
Paredes Olivera, P. A.
Ciencias Exactas
Química
carbon monoxide
extended Hückel molecular orbital
IRRAS
title_short Semi-empirical calculations of the vibrational frequency of carbon monoxide adsorbed on noble metal single-crystal surfaces
title_full Semi-empirical calculations of the vibrational frequency of carbon monoxide adsorbed on noble metal single-crystal surfaces
title_fullStr Semi-empirical calculations of the vibrational frequency of carbon monoxide adsorbed on noble metal single-crystal surfaces
title_full_unstemmed Semi-empirical calculations of the vibrational frequency of carbon monoxide adsorbed on noble metal single-crystal surfaces
title_sort Semi-empirical calculations of the vibrational frequency of carbon monoxide adsorbed on noble metal single-crystal surfaces
dc.creator.none.fl_str_mv Paredes Olivera, P. A.
Leiva, E. P. M.
Castro, Eduardo Alberto
Arvia, Alejandro Jorge
author Paredes Olivera, P. A.
author_facet Paredes Olivera, P. A.
Leiva, E. P. M.
Castro, Eduardo Alberto
Arvia, Alejandro Jorge
author_role author
author2 Leiva, E. P. M.
Castro, Eduardo Alberto
Arvia, Alejandro Jorge
author2_role author
author
author
dc.subject.none.fl_str_mv Ciencias Exactas
Química
carbon monoxide
extended Hückel molecular orbital
IRRAS
topic Ciencias Exactas
Química
carbon monoxide
extended Hückel molecular orbital
IRRAS
dc.description.none.fl_txt_mv In this work we perform a theoretical analysis of the shift of the observed IR reflection—absorption spectroscopy (IRRAS) band of CO adsorbed on Pt(111), Rh(111) and Pt(100) single crystals as a function of both the degree of CO surface coverage and the electric potential applied at either the metal—vacuum or the metal—solution interface. The wavefunctions obtained using a modified extended Hückel molecular orbital (EHMO) method are used to predict the vibrational frequency data. The Pt(110), Rh(111) and Pt(111) single crystals are modelled by bilayer clusters of 25 and 22 atoms respectively. A theoretical description of the observed IRRAS shift is analysed by means of a population analysis of CO molecular orbitals, which confirms the donation—back-donation model.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
description In this work we perform a theoretical analysis of the shift of the observed IR reflection—absorption spectroscopy (IRRAS) band of CO adsorbed on Pt(111), Rh(111) and Pt(100) single crystals as a function of both the degree of CO surface coverage and the electric potential applied at either the metal—vacuum or the metal—solution interface. The wavefunctions obtained using a modified extended Hückel molecular orbital (EHMO) method are used to predict the vibrational frequency data. The Pt(110), Rh(111) and Pt(111) single crystals are modelled by bilayer clusters of 25 and 22 atoms respectively. A theoretical description of the observed IRRAS shift is analysed by means of a population analysis of CO molecular orbitals, which confirms the donation—back-donation model.
publishDate 1993
dc.date.none.fl_str_mv 1993-06-01
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Articulo
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://sedici.unlp.edu.ar/handle/10915/126557
url http://sedici.unlp.edu.ar/handle/10915/126557
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/0022072893802246
info:eu-repo/semantics/altIdentifier/issn/1572-6657
info:eu-repo/semantics/altIdentifier/doi/10.1016/0022-0728(93)80224-6
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/4.0/
Creative Commons Attribution 4.0 International (CC BY 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/4.0/
Creative Commons Attribution 4.0 International (CC BY 4.0)
dc.format.none.fl_str_mv application/pdf
65-79
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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score 12.982451

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