CO shakeup calculations with the DV-Xα method

Akio Shigemi, Hirohide Nakamatsu, T. Mukoyama, Shigero Ikeda

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

C1s photoemission shakeup satellites for the CO molecule are obtained using the spin-polarized discrete variational Xα method (DV-Xα) in combination with the transition state method. The satellite peaks are assigned to shakeup transitions between the molecular orbitals. The present results agree reasonably well with the experimental peak positions and are compared with other theoretical results.

Original languageEnglish
Title of host publicationAdvances in Quantum Chemistry
Pages127-137
Number of pages11
Volume37
Publication statusPublished - 2000

Publication series

NameAdvances in Quantum Chemistry
Volume37
ISSN (Print)00653276

Fingerprint

Carbon Monoxide
Satellites
Photoemission
Molecular orbitals
molecular orbitals
photoelectric emission
Molecules
molecules

Keywords

  • CO
  • shakeup satellite
  • spin-polarized DV-Xα method
  • transition state concept
  • XPS

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Shigemi, A., Nakamatsu, H., Mukoyama, T., & Ikeda, S. (2000). CO shakeup calculations with the DV-Xα method. In Advances in Quantum Chemistry (Vol. 37, pp. 127-137). (Advances in Quantum Chemistry; Vol. 37).

CO shakeup calculations with the DV-Xα method. / Shigemi, Akio; Nakamatsu, Hirohide; Mukoyama, T.; Ikeda, Shigero.

Advances in Quantum Chemistry. Vol. 37 2000. p. 127-137 (Advances in Quantum Chemistry; Vol. 37).

Research output: Chapter in Book/Report/Conference proceedingChapter

Shigemi, A, Nakamatsu, H, Mukoyama, T & Ikeda, S 2000, CO shakeup calculations with the DV-Xα method. in Advances in Quantum Chemistry. vol. 37, Advances in Quantum Chemistry, vol. 37, pp. 127-137.
Shigemi A, Nakamatsu H, Mukoyama T, Ikeda S. CO shakeup calculations with the DV-Xα method. In Advances in Quantum Chemistry. Vol. 37. 2000. p. 127-137. (Advances in Quantum Chemistry).
Shigemi, Akio ; Nakamatsu, Hirohide ; Mukoyama, T. ; Ikeda, Shigero. / CO shakeup calculations with the DV-Xα method. Advances in Quantum Chemistry. Vol. 37 2000. pp. 127-137 (Advances in Quantum Chemistry).
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