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

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...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Paredes Olivera, P. A., Leiva, E. P. M., Castro, Eduardo Alberto, Arvia, Alejandro Jorge
Formato:	Articulo
Lenguaje:	Inglés
Publicado:	1993
Materias:	Ciencias Exactas Química carbon monoxide extended Hückel molecular orbital IRRAS
Acceso en línea:	http://sedici.unlp.edu.ar/handle/10915/126557 https://www.sciencedirect.com/science/article/abs/pii/0022072893802246
Aporte de:	SEDICI (UNLP) de Universidad Nacional de La Plata

id	I19-R120-10915-126557
record_format	dspace
institution	Universidad Nacional de La Plata
institution_str	I-19
repository_str	R-120
collection	SEDICI (UNLP)
language	Inglés
topic	Ciencias Exactas Química carbon monoxide extended Hückel molecular orbital IRRAS
spellingShingle	Ciencias Exactas Química carbon monoxide extended Hückel molecular orbital IRRAS Paredes Olivera, P. A. Leiva, E. P. M. Castro, Eduardo Alberto Arvia, Alejandro Jorge Semi-empirical calculations of the vibrational frequency of carbon monoxide adsorbed on noble metal single-crystal surfaces
topic_facet	Ciencias Exactas Química carbon monoxide extended Hückel molecular orbital IRRAS
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.
format	Articulo Articulo
author	Paredes Olivera, P. A. Leiva, E. P. M. Castro, Eduardo Alberto Arvia, Alejandro Jorge
author_facet	Paredes Olivera, P. A. Leiva, E. P. M. Castro, Eduardo Alberto Arvia, Alejandro Jorge
author_sort	Paredes Olivera, P. A.
title	Semi-empirical calculations of the vibrational frequency of carbon monoxide adsorbed on noble metal single-crystal surfaces
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
publishDate	1993
url	http://sedici.unlp.edu.ar/handle/10915/126557 https://www.sciencedirect.com/science/article/abs/pii/0022072893802246
work_keys_str_mv	AT paredesoliverapa semiempiricalcalculationsofthevibrationalfrequencyofcarbonmonoxideadsorbedonnoblemetalsinglecrystalsurfaces AT leivaepm semiempiricalcalculationsofthevibrationalfrequencyofcarbonmonoxideadsorbedonnoblemetalsinglecrystalsurfaces AT castroeduardoalberto semiempiricalcalculationsofthevibrationalfrequencyofcarbonmonoxideadsorbedonnoblemetalsinglecrystalsurfaces AT arviaalejandrojorge semiempiricalcalculationsofthevibrationalfrequencyofcarbonmonoxideadsorbedonnoblemetalsinglecrystalsurfaces
bdutipo_str	Repositorios
_version_	1764820450867675136

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

Ejemplares similares