内殻二重正孔状態に対する理論的研究

• 高橋 修

  広島大学ISSD ，〒739-8526 東広島市鏡山1-3-1

• 上田 潔

  東北大学多元研究所，〒980-8577仙台市青葉区片平2-1-1

書誌事項

タイトル別名

• Theoretical Study for Inner-Shell Double-Core-Hole States

抄録

The double ionization energies of two-site double core-hole (tsDCH) states were calculated for dicyano molecules and disilyl compounds. For dicyano molecules, the interatomic relaxation energy increases monotonically from negative value toward zero with an increase in the length of the carbon chain. For disilyl compounds, the energy first decreases from positive to negative and then approaches zero with an increase in the length of the carbon chain. The results based on density functional theory agree with those based on Hartree-Fock theory for these systems. Furthermore, the double ionization energies of single-site DCH and tsDCH states were calculated for XH_m-YH_n (X,Y: C,N,O,F; m,n = 0–3) systems and their fluorine substituted compounds. Using Wagner plots, initial bonding and final relaxation effects were clearly visualized.

収録刊行物

• Journal of Computer Chemistry, Japan

  Journal of Computer Chemistry, Japan 13 (6), 297-298, 2014

  日本コンピュータ化学会

キーワード

• 軟X線分光
• 二重内殻正孔状態
• X線自由電子レーザ
• DFT
• HF

詳細情報

• CRID: 1390282680157661184
• NII論文ID: 130004933660
• DOI: 10.2477/jccj.2014-0047
• ISSN: 13473824
• ISSN: 13471767
• Web Site: https://www.jstage.jst.go.jp/article/jccj/13/6/13_2014-0047/_pdf
• 本文言語コード: ja
• データソース種別:
  • JaLC
  • Crossref
  • CiNii Articles
  • KAKEN
• 抄録ライセンスフラグ: 使用不可