Please use this identifier to cite or link to this item:
http://hdl.handle.net/2445/10833
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Illas i Riera, Francesc | cat |
dc.contributor.author | Zurita, S. | cat |
dc.contributor.author | Rubio Martínez, Jaime | cat |
dc.contributor.author | Márquez Cruz, Antonio Marcial | cat |
dc.date.accessioned | 2010-01-22T13:31:31Z | - |
dc.date.available | 2010-01-22T13:31:31Z | - |
dc.date.issued | 1995 | cat |
dc.identifier.issn | 0163-1829 | cat |
dc.identifier.uri | http://hdl.handle.net/2445/10833 | - |
dc.description.abstract | Ab iliitio self-consistent field and complete active space self-consistent field cluster-model wave functions have been obtained for a CO-Pt4 cluster model simulating the atop interaction of CO on Pt(lll). The origin of the vibrational shift between free and chemisorbed CO has been investigated by means of the constrained space orbital variation method. This analysis shows that the vibrational shift is the result of severa} effects. First, there is a large positive shift due to Pauli repulsion, and second various negative contributions; these are substrate polarization, u donation, and 1r back donation, respectively. This theoretical analysis shows that the mechanism suggested by Blyholder is, in fact, the one responsible for the observed vibrational shift. | - |
dc.format.extent | 8 p. | cat |
dc.format.mimetype | application/pdf | eng |
dc.language.iso | eng | eng |
dc.publisher | The American Physical Society | cat |
dc.relation.isformatof | Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.52.12372 | cat |
dc.relation.ispartof | Physical Review B, 1995, vol. 52, núm. 16, p. 12372-12379. | cat |
dc.relation.uri | http://dx.doi.org/10.1103/PhysRevB.52.12372 | - |
dc.rights | (c) The American Physical Society, 1995 | cat |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Química física | cat |
dc.subject.other | Physical chemistry | eng |
dc.title | Origin of the vibrational shift of CO chemisorbed on Pt(111) | eng |
dc.type | info:eu-repo/semantics/article | eng |
dc.type | info:eu-repo/semantics/publishedVersion | - |
dc.identifier.idgrec | 103863 | cat |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
103863.pdf | 1.59 MB | Adobe PDF | View/Open |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.