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Zhi-Qiang You and Chao-Ping Hsu Theory and calculation for the electronic coupling in excitation energy transfer International Journal of Quantum Chemistry 114

Version of Record online: 7 AUG 2013 | DOI: 10.1002/qua.24528

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Electronic coupling is an important factor in predicting excitation energy transfer rates. For the singlet case, there is a dominating Coulomb coupling, which eventually becomes dipole–dipole coupling. A shortrange coupling is important for both the triplet case and the short distance in the singlet case. This article reviews the theory and physics behind the coupling for both singlet and triplet cases, and discusses computational aspects for calculating the coupling using first-principle methods.

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