Fitxers
Tipus de document
ArticleVersió
Versió publicadaData de publicació
Tots els drets reservats
Si us plau utilitzeu sempre aquest identificador per citar o enllaçar aquest document: https://hdl.handle.net/2445/10833
Origin of the vibrational shift of CO chemisorbed on Pt(111)
Títol de la revista
Director/Tutor
ISSN de la revista
Títol del volum
Recurs relacionat
Resum
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.
Matèries
Matèries (anglès)
Citació
Citació
ILLAS I RIERA, Francesc, et al. Origin of the vibrational shift of CO chemisorbed on Pt(111). Physical Review B. 1995. Vol. 52, num. 16, pags. 12372-12379. ISSN 0163-1829. [consulted: 11 of August of 2026]. Available at: https://hdl.handle.net/2445/10833