C 1s and O 1s photoelectron spectra of formaldehyde with satellites: Theory and experiment

K. Kuramoto, M. Ehara, H. Nakatsuji, M. Kitajima, H. Tanaka, A. De Fanis, Y. Tamenori, K. Ueda

Research output: Contribution to journalArticle

20 Citations (Scopus)

Abstract

Shake-up satellite spectra accompanying the C 1s and O 1s photoelectron main lines of formaldehyde were studied by the combination of high-resolution X-ray photoelectron spectroscopy and accurate ab initio calculations. The symmetry adapted cluster-configuration interaction (SAC-CI) general-R method finely reproduced the details of the experimental spectra and enabled quantitative assignments for the seven satellite bands: some were newly interpreted. The shake-up transitions were mainly attributed to the valence excitations accompanying the inner-shell ionization. The Rydberg excitations were found to be minor. Three-electron processes such as 1s-1n-2π*2 and 1s-1π-2π*2 were predicted in the low-energy region where the valence shake-up states such as 1s-1n-σ*, π-π* exist.

Original languageEnglish
Pages (from-to)253-259
Number of pages7
JournalJournal of Electron Spectroscopy and Related Phenomena
Volume142
Issue number3 SPEC. ISS.
DOIs
Publication statusPublished - 2005 Mar

Keywords

  • C 1s and O 1s photoelectron spectra
  • Formaldehyde
  • Shake-up satellite, SAC-CI

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Radiation
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Spectroscopy
  • Physical and Theoretical Chemistry

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    Kuramoto, K., Ehara, M., Nakatsuji, H., Kitajima, M., Tanaka, H., De Fanis, A., Tamenori, Y., & Ueda, K. (2005). C 1s and O 1s photoelectron spectra of formaldehyde with satellites: Theory and experiment. Journal of Electron Spectroscopy and Related Phenomena, 142(3 SPEC. ISS.), 253-259. https://doi.org/10.1016/j.elspec.2004.09.011