Theoretical spectroscopy on K-2, K-1L-1, and L-2 double core hole states of SiX4 (X = H, F, Cl, and CH3) molecules

Osamu Takahashi, Motomichi Tashiro, Masahiro Ehara, Katsuyoshi Yamasaki, Kiyoshi Ueda

Research output: Contribution to journalArticlepeer-review

26 Citations (Scopus)


We have investigated the K-2, K-1L-1, and L-2 double core hole (DCH) states of the SiX4 (X = H, F, Cl, and CH3) molecules using the CASSCF and DFT methods aiming at the DCH electron spectroscopy. The Si 1s IPs and DIPs of the present molecules and the generalized relaxation energies are compared and analyzed. The values extracted from the excess relaxation energy agree well with the generalized relaxation energy. The effect of the substituents (H, F, Cl, and CH3) surrounding the central Si atom is examined. The present results illustrate that the DCH electron spectroscopy for K-2, K-1L -1, and L-2 DCH states is useful for the chemical analysis.

Original languageEnglish
Pages (from-to)28-35
Number of pages8
JournalChemical Physics
Issue number1-3
Publication statusPublished - 2011 Jun 16


  • DFT
  • Double core hole electron spectroscopy
  • K-shell and L-shell
  • Silicon compounds

ASJC Scopus subject areas

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


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