A simplified approach for the coupling of excitation energy transfer
文献类型：期刊论文
| 作者 | Shi, Bo ; Gao F(高放); Liang, WanZhen
|
| 刊名 | CHEMICAL PHYSICS
 |
| 出版日期 | 2012 |
| 卷号 | 394期号:1页码:56-63 |
| 关键词 | Electronic coupling Excitation-energy transfer Triplet-to-triplet energy transfer Singlet-to-singlet energy transfer |
| ISSN号 | 0301-0104 |
| 产权排序 | 2 |
| 通讯作者 | 高放 |
| 中文摘要 | 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. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| 研究领域[WOS] | Chemistry ; Physics |
| 关键词[WOS] | LIGHT-HARVESTING COMPLEX ; EXCITON RESONANCE INTERACTIONS ; AB-INITIO ; CONFIGURATION-INTERACTION ; ELECTRONIC FACTORS ; RATE EXPRESSIONS ; PURPLE BACTERIA ; MOLECULES ; CAROTENOIDS ; SYSTEMS |
| 收录类别 | SCI |
| 资助信息 | Gao would acknowledge the support from Open Foundation of State Key Laboratory of Robotics (RLO201011). |
| 语种 | 英语 |
| WOS记录号 | WOS:000299678900010 |
| 公开日期 | 2012-10-24 |
| 源URL | [http://ir.sia.cn/handle/173321/10021]  |
| 专题 | 沈阳自动化研究所_机器人学研究室 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：沈阳自动化研究所
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