Distributed Multipolar Expansion Approach to Calculation of Excitation Energy Transfer Couplings

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Title
Distributed Multipolar Expansion Approach to Calculation of Excitation Energy Transfer Couplings
Author(s)
Bartosz Błasiak; Michal Maj; Minhaeng Cho; Góra R.W.
Publication Date
2015-07
Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.11, no.7, pp.3259 - 3266
Publisher
AMER CHEMICAL SOC
Abstract
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 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 TrCAMM 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. © 2015 American Chemical Society
URI
https://pr.ibs.re.kr/handle/8788114/4038
ISSN
1549-9618
Appears in Collections:
Center for Molecular Spectroscopy and Dynamics(분자 분광학 및 동력학 연구단) > Journal Papers (저널논문)
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