CO shakeup calculations with the DV-Xα method

Akio Shigemi, Hirohide Nakamatsu, Takeshi 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
PublisherAcademic Press Inc.
Pages127-137
Number of pages11
ISBN (Print)0120348373, 9780120348374
DOIs
Publication statusPublished - 2000

Publication series

NameAdvances in Quantum Chemistry
Volume37
ISSN (Print)0065-3276

Keywords

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

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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  • Cite this

    Shigemi, A., Nakamatsu, H., Mukoyama, T., & Ikeda, S. (2000). CO shakeup calculations with the DV-Xα method. In Advances in Quantum Chemistry (pp. 127-137). (Advances in Quantum Chemistry; Vol. 37). Academic Press Inc.. https://doi.org/10.1016/s0065-3276(00)37009-5