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

研究成果: Article査読

27 被引用数 (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.

ジャーナルChemical Physics
出版ステータスPublished - 2011 6 16

ASJC Scopus subject areas

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

フィンガープリント 「Theoretical spectroscopy on K<sup>-2</sup>, K<sup>-1</sup>L<sup>-1</sup>, and L<sup>-2</sup> double core hole states of SiX<sub>4</sub> (X = H, F, Cl, and CH<sub>3</sub>) molecules」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。