A simplified approach for the coupling of excitation energy transfer |
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Authors: | Bo Shi Fang Gao WanZhen Liang |
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Institution: | a Hefei National Laboratory for Physical Science at Microscale, University of Science and Technology of China, Hefei 230026, PR China b Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, PR China c Institute of Intelligent Machines, Chinese Academy of Sciences, Hefei 230031, PR China d State Key Laboratory of Robotics, Shenyang Institute of Automation, Chinese Academy of Sciences, Shenyang 110016, PR China |
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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. |
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Keywords: | Electronic coupling Excitation-energy transfer Triplet-to-triplet energy transfer Singlet-to-singlet energy transfer |
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