Electronic Couplings for Photoinduced Charge Transfer and Excitation Energy Transfer Based on Fragment Particle–Hole Densities

A new scheme is proposed to calculate the electronic couplings for photoinduced charge transfer and excitation energy transfer for both singlet and triplet states. In this scheme, the locally excited and charge-transfer states are constructed from the adiabatic ones by maximally localizing the parti...

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Veröffentlicht in:	The journal of physical chemistry letters 2021-01, Vol.12 (3), p.1032-1039
Hauptverfasser:	Wang, Yu-Chen, Feng, Shishi, Liang, WanZhen, Zhao, Yi
Format:	Artikel
Sprache:	eng
Schlagworte:	Physical Insights into Quantum Phenomena and Function
Online-Zugang:	Volltext
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