比較的大きな分子に対する内殻二重正孔分光

• 高橋 修

  広島大学ISSD，〒739-8526 東広島市鏡山1-3-1

書誌事項

タイトル別名

• Double-core-hole Electron Spectroscopy for Relatively Large Molecules

抄録

The ionization energies of single, double, and triple core-hole (SCH, DCH, and TCH) states were calculated for three isomers of aminophenol with the framework of density functional theory. Our calculated single core-hole ionization potentials were consistent with experiment and the previous theoretical values. Core-ionization energies via complex processes were also estimated. The difference of relaxation energy of two-site DCH (tsDCH) states can be visualized using Wagner plots. We found that the electron density of π orbitals on benzene ring are relaxed to core-vacancy sites at N,O tsDCH state.

収録刊行物

• Journal of Computer Chemistry, Japan

  Journal of Computer Chemistry, Japan 14 (6), 206-208, 2016

  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
• Wagner図

詳細情報

• CRID: 1390001205179578368
• NII論文ID: 130005125139
• DOI: 10.2477/jccj.2015-0057
• ISSN: 13473824
• ISSN: 13471767
• Web Site: https://www.jstage.jst.go.jp/article/jccj/14/6/14_2015-0057/_pdf
• 本文言語コード: ja
• データソース種別:
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