Uv/HREELS measurements of the excited states of adsorbed CO: Benchmarks for ab initio calculations

L. P. Ford, Paul Blowers, N. C. Chen, I. C. Lee, R. I. Masel

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

Recently there has been some controversy about CO adsorption on platinum, with some researchers supporting the Blyholder model and others saying that corrections are needed. We have used UV/HREELS to examine the electronic structure of adsorbed CO to distinguish between the various models. We have found that the 5σ to 2π* triplet peak shifts from 6.2 to 5.6 eV upon adsorption while the 5σ to 2π* singlet peak shifts from 8.3 to 8.2 eV. Both peaks also broaden, as expected from the Blyholder model. A comparison of these results to previous calculations shows that only Hückel calculations predict a shift that is within 0.5 eV of the experimental shift. Most of the previous calculations predict shifts that are in the wrong direction.

Original languageEnglish (US)
Pages (from-to)144-149
Number of pages6
JournalSurface Science
Volume419
Issue number2-3
StatePublished - Jan 4 1999
Externally publishedYes

Fingerprint

Carbon Monoxide
Excited states
shift
excitation
Adsorption
Platinum
Electronic structure
adsorption
platinum
electronic structure

Keywords

  • Ab initio quantum chemical calculations
  • Carbon monoxide
  • Electron energy loss spectroscopy
  • Platinum
  • UV-spectroscopy
  • UV/HREELS

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Condensed Matter Physics
  • Surfaces and Interfaces

Cite this

Ford, L. P., Blowers, P., Chen, N. C., Lee, I. C., & Masel, R. I. (1999). Uv/HREELS measurements of the excited states of adsorbed CO: Benchmarks for ab initio calculations. Surface Science, 419(2-3), 144-149.

Uv/HREELS measurements of the excited states of adsorbed CO : Benchmarks for ab initio calculations. / Ford, L. P.; Blowers, Paul; Chen, N. C.; Lee, I. C.; Masel, R. I.

In: Surface Science, Vol. 419, No. 2-3, 04.01.1999, p. 144-149.

Research output: Contribution to journalArticle

Ford, L. P. ; Blowers, Paul ; Chen, N. C. ; Lee, I. C. ; Masel, R. I. / Uv/HREELS measurements of the excited states of adsorbed CO : Benchmarks for ab initio calculations. In: Surface Science. 1999 ; Vol. 419, No. 2-3. pp. 144-149.
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