期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 11, 期 7, 页码 3259-3266出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.5b00216
关键词
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资金
- National Science Centre [DEC-2011/03/B/ST4/00587]
- Interdisciplinary Centre for Mathematical and Computational Modelling (ICM) [G53-28]
- Wroclaw Centre of Networking and Supercomputing (WCSS)
- [IBS-R023-D1]
We propose a new approach for estimating the electrostatic part of the excitation energy transfer (EET) coupling between electronically excited chromophores based on the transition density-derived 4 cumulative atomic multipole moments (TrCAMM). In this approach, the transition potential of a chromophore is expressed in terms of truncated distributed multipolar expansion and analytical formulas for the TrCAMMs are derived. The accuracy and computational feasibility of the proposed approach is tested against the exact Coulombic couplings, and various multipole expansion truncation schemes are analyzed. The results of preliminary calculations show that the TrCAM.M approach is capable of reproducing the exact Coulombic EET couplings accurately and efficiently and is superior to other widely used schemes: the transition charges from electrostatic potential (TrESP) and the transition density cube (TDC) method.
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