On the interpretation of the photoelectron spectrum of CO chemisorbed on Ni

L. S. Cederbaum, W. Domcke, W. von Niessen, W. Brenig

Research output: Contribution to journalArticlepeer-review

68 Scopus citations

Abstract

A LCAO-SCF calculation on the NiCO molecule is reported. In addition to the ionization potentials the vibrational structure due to ionization is calculated. The computed ionization potentials are compared with those of recent semiempirical calculations on the CO - Ni system and with the photoelectron spectra of CO chemisorbed on nickel surfaces. We produce further evidence that the first peak in the photoelectron spectrum relates to the 5 σ and 1 π orbitals of CO and that the peak at higher ionization energy represents the 4 σ orbital.

Original languageEnglish
Pages (from-to)381-388
Number of pages8
JournalZeitschrift für Physik B Condensed Matter and Quanta
Volume21
Issue number4
DOIs
StatePublished - Dec 1975

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