Theoretical study on the anion photoelectron spectra of Ln(COT)2 including the spin-orbit effects

Erika Nakajo, Satoshi Yabushita

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

The multiplet level splittings for both anion and neutral sandwich complexes Ln(COT)2 (Ln = Ce-Yb, COT = 1,3,5,7-cyclooctatetraene) were calculated with spin-orbit interactions to analyze their anion photoelectron spectra. The theoretically simulated spectra obtained with these energies and the pole strengths are generally consistent with the experimental spectra for the X peak. The magnitudes of the energy splittings, relative peak intensities, and their Ln dependence are reproduced. In comparison to our previous calculations, the inclusion of spin-orbit interactions with the SO-MCQDPT2 method makes the simulated spectra more consistent with the results of the experiment.

Original languageEnglish
Pages (from-to)259-264
Number of pages6
JournalChemical Physics Letters
Volume678
DOIs
Publication statusPublished - 2017 Jun 16

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Keywords

  • 4f-ligand interaction
  • Lanthanide organometallic complex
  • Photoelectron spectroscopy
  • Spin-orbit coupling

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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