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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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二極モメントは,興奮状態の電荷移転特性の有効な記述物ですか?

Piotr Petelenz1, Barbara Pac

  • 1K.Gumiński Department of Theoretical Chemistry, Jagiellonian University , Ingardena 3, 30-060 Cracow, Poland.

Journal of the American Chemical Society
|October 22, 2013
PubMed
まとめ

二極瞬間は,興奮したペンタセンの結晶状態における電荷伝送 (CT) の信頼できる指標ではありません. この研究はこれを示すためにダイマーモデルを使用し,計算上の不一致を解決し,シングレット分裂機構を明確にします.

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