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A simplified approach for the coupling of excitation energy transfer
Shi, Bo; Gao F(高放); Liang, WanZhen
Department机器人学研究室
Source PublicationCHEMICAL PHYSICS
ISSN0301-0104
2012
Volume394Issue:1Pages:56-63
Indexed BySCI
WOS IDWOS:000299678900010
Contribution Rank2
Funding OrganizationGao would acknowledge the support from Open Foundation of State Key Laboratory of Robotics (RLO201011).
KeywordElectronic Coupling Excitation-energy Transfer Triplet-to-triplet Energy Transfer Singlet-to-singlet Energy Transfer
AbstractA 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.
Language英语
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS KeywordLIGHT-HARVESTING COMPLEX ; EXCITON RESONANCE INTERACTIONS ; AB-INITIO ; CONFIGURATION-INTERACTION ; ELECTRONIC FACTORS ; RATE EXPRESSIONS ; PURPLE BACTERIA ; MOLECULES ; CAROTENOIDS ; SYSTEMS
WOS Research AreaChemistry ; Physics
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Document Type期刊论文
Identifierhttp://ir.sia.cn/handle/173321/10021
Collection机器人学研究室
Corresponding AuthorGao F(高放)
Affiliation1.Hefei National Laboratory for Physical Science at Microscale, University of Science and Technology of China, Hefei 230026, PR China
2.Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, PR China
3.Institute of Intelligent Machines, Chinese Academy of Sciences, Hefei 230031, PR China
4.State Key Laboratory of Robotics, Shenyang Institute of Automation, Chinese Academy of Sciences, Shenyang 110016, PR China
Recommended Citation
GB/T 7714
Shi, Bo,Gao F,Liang, WanZhen. A simplified approach for the coupling of excitation energy transfer[J]. CHEMICAL PHYSICS,2012,394(1):56-63.
APA Shi, Bo,Gao F,&Liang, WanZhen.(2012).A simplified approach for the coupling of excitation energy transfer.CHEMICAL PHYSICS,394(1),56-63.
MLA Shi, Bo,et al."A simplified approach for the coupling of excitation energy transfer".CHEMICAL PHYSICS 394.1(2012):56-63.
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