Excitation energy transfer (EET) is a process where the electronically excitation is transferred from a donor to an acceptor. EET is widely seen in both natural and in artificial systems, such as light-harvesting in photosynthesis, the fluorescence resonance energy transfer technique, and the design of light-emitting molecular devices. In this work, we outline the theories describing both singlet and triplet EET (SEET and TEET) rates, with a focus on the physical nature and computational methods for the electronic coupling factor, an important parameter in predicting EET rates. The SEET coupling is dominated by the Coulomb coupling, and the remaining short-range coupling is very similar to the TEET coupling. The magnitude of the Coulomb coupling in SEET can vary much, but the contribution of short-range coupling has been found to be similar across different excited states in naphthalene. The exchange coupling has been believed to be the major physical contribution to the short-range coupling, but it has been pointed out that other contribution, such as the orbital overlap effect is similar or even larger in strength. The computational aspects and the subsequent physical implication for both SEET and TEET coupling values are summarized in this work. © 2013 The Authors. International Journal of Quantum Chemistry Published by Wiley Periodicals, Inc.

https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.24528

Theory and calculation for the electronic coupling in excitation energy transfer

BiOCl and TiO2 deposited on exfoliated ZnCr-LDH to enhance visible-light photocatalytic decolorization of Rhodamine B

We report studies of excitons and polaritons in the quasi-molecular eigenbasis of a nano-aggregate, in the model of excitation transfer with, or without, photon-exciton coupling. We evaluate the effective interaction between quasi-molecular subsystems in quasi-molecular eigenbasis representation, with its eigenenergies and eigenstates. From the analysis of the effective interaction Hamiltonian in the quasi-molecular eigenbasis representation, we see that the effective interaction between subsystems in quasi-molecular eigenbasis representation gives fertile points of view to understand the given system, and the dynamics of excitons and polaritons becomes simpler to understand, or to deal with, depending on the division of the whole system into specified subsystems.

Excitons and polaritons in quasi-molecular eigenbasis of the excitation hopping system interacting with a photon field.

Four-electron model for singlet and triplet excitation energy transfers with inclusion of coherence memory, inelastic tunneling and nuclear quantum effects

Excited State Dynamics in NTChem

Abstract A simplified approach for computing the electronic coupling of nonradiative excitation-energy transfer is proposed by following Scholes et al.’s construction on the initial and final states [G.D. Scholes, R.D. Harcourt, K.P. Ghiggino, J. Chem. Phys. 102 (1995) 9574]. The simplification is realized through defining a set of orthogonalized localized MOs, which include the polarization effect of the charge densities. The method allows calculating the coupling of both the singlet-to-singlet and triplet-to-triplet energy transfer. Numerical tests are performed for a few of dimers with different intermolecular orientations, and the results demonstrate that Coulomb term are the major contribution to the coupling of singlet-to-singlet energy transfer whereas in the case of triplet-to-triplet energy transfer, the dominant effect is arisen from the intermolecular charge-transfer states. The present application is on the Hartree–Fock level. However, the correlated wavefunctions which are normally expanded in terms of the determinant wavefunctions can be employed in the similar way.

A simplified approach for the coupling of excitation energy transfer (vol 394, pg 56, 2012)

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A simplified approach for the coupling of excitation energy transfer (vol 394, pg 56, 2012)