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Updated: Jun 25, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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在没有单个刺激的情况下实现可靠的双极时刻:轨道旋转和动态关联的作用

Rahul Chakraborty1, Matheus Morato F de Moraes1, Katharina Boguslawski1

  • 1Institute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University in Toruń, Grudziadzka 5, 87-100 Toruń, Poland.

Journal of chemical theory and computation
|May 29, 2024
PubMed
概括

配对合集群双重 (pCCD) 与线性合集群 (pCCD-LCC) 校正准确预测单一结合的分子的双极时刻. 轨道放松对于pCCD至关重要,但pCCD-LCC对多重键有局限性.

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