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A simplified approach for the coupling of excitation energy transfer
Shi, Bo; Gao F(高放); Liang, WanZhen
作者部门机器人学研究室
关键词Electronic Coupling Excitation-energy Transfer Triplet-to-triplet Energy Transfer Singlet-to-singlet Energy Transfer
发表期刊CHEMICAL PHYSICS
ISSN0301-0104
2012
卷号394期号:1页码:56-63
收录类别SCI
WOS记录号WOS:000299678900010
产权排序2
资助机构Gao would acknowledge the support from Open Foundation of State Key Laboratory of Robotics (RLO201011).
摘要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.
语种英语
WOS标题词Science & Technology ; Physical Sciences
WOS类目Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
关键词[WOS]LIGHT-HARVESTING COMPLEX ; EXCITON RESONANCE INTERACTIONS ; AB-INITIO ; CONFIGURATION-INTERACTION ; ELECTRONIC FACTORS ; RATE EXPRESSIONS ; PURPLE BACTERIA ; MOLECULES ; CAROTENOIDS ; SYSTEMS
WOS研究方向Chemistry ; Physics
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文献类型期刊论文
条目标识符http://ir.sia.cn/handle/173321/10021
专题机器人学研究室
通讯作者Gao F(高放)
作者单位1.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
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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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