Theoretical calculation of bonding, shakeup energies, and shakeup intensities in Ni
- 15 December 1979
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 20 (12) , 5339-5344
- https://doi.org/10.1103/physrevb.20.5339
Abstract
We report the results of first-principles calculations of shakeup energies and shakeup intensities for the photoelectron spectra of carbonyls. The bonding of CO in Ni and the mechanism by which core holes produced by the photoexcitation are screened are discussed. The calculations are based on the self-consistent-field (SCF)- multiple-scattering theory.
Keywords
This publication has 18 references indexed in Scilit:
- Koopmans' theorem for inner-shell ionizationPublished by Elsevier ,2001
- Photoionization resonance in Cr(CO)6: implications for bonding of adsorbed COChemical Physics Letters, 1979
- CO on Cu(100)—Explanation of the Three-Peak Structure in the X-Ray-Photoemission-Spectroscopy Core SpectrumPhysical Review Letters, 1978
- Photoelectron spectra of transition-metal carbonyl complexes: comparison with the spectra of adsorbed COPhysical Review B, 1978
- Plasmon effects on core level spectra of adsorbatesSolid State Communications, 1978
- Shape of core level spectra in adsorbatesSolid State Communications, 1977
- Core holes in chemisorbed atomsPhysical Review B, 1977
- Localized and Delocalized 1s Hole States of the O 2 + Molecular IonThe Journal of Chemical Physics, 1972
- Interpretation of high energy photoelectron spectra satellite peaks by semi-empirical molecular orbital calculationsJournal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 1972
- On the origin of satellite peaks in the high energy photoelectron spectra of some transition metal carbonylsChemical Physics Letters, 1971