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Updated: Apr 4, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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拡張されたX線吸収スペクトルは,最初の原理からどの程度正確に予測できるのか. 光システムIIにおける酸素進化複合体のモデル化への影響

Martha A Beckwith1,2, William Ames1, Fernando D Vila3

  • 1Max Planck Institute for Chemical Energy Conversion , Stiftstraße 34-36, D-45470 Mülheim an der Ruhr, Germany.

Journal of the American Chemical Society
|September 10, 2015
PubMed
まとめ

拡張X線吸収微細構造 (EXAFS) の第一原理計算はスペクトルを予測できるが,振幅の誤差は精度を制限する. 酸素進化複合体 (OEC) のような複雑な構造について,EXAFSを解釈する際には注意が必要です.

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