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복잡계 자기조립 연구단
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Effect of Chromophore Potential Model on the Description of Exciton-Phonon Interactions

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Title
Effect of Chromophore Potential Model on the Description of Exciton-Phonon Interactions
Author(s)
Chang Woo Kim; Jae Woo Park; Young Min Rhee
Publication Date
2015-07
Journal
Journal of Physical Chemistry Letters, v.6, no.15, pp.2875 - 2880
Publisher
AMER CHEMICAL SOC
Abstract
System-bath interactions in nonadiabatic simulations are often depicted by first performing molecular dynamics calculations and then by evaluating excitation energies at the trajectory snapshots. Usually, molecular mechanics models and quantum chemical calculations are used in a mixed manner toward a trade-off between efficiency and accuracy. Here we investigate how this mixing scheme affects that depiction by using various potential energy surfaces (PESs) of coumarin-153 chromophore, with the help of interpolated PESs that can closely match the accuracies of quantum chemical calculations. We find that although spectral densities are computed only with second stage data the PES characteristics during the first sampling stage can still prevail in the densities, with limited influences on related reorganization energies. Our results suggest that using the mixed scheme can be acceptable when dynamics is mainly governed by the integrated effect of all phonon modes, but care must be taken for understanding detailed effects from individual modes. © 2015 American Chemical Society
URI
https://pr.ibs.re.kr/handle/8788114/4855
ISSN
1948-7185
Appears in Collections:
Center for Self-assembly and Complexity(복잡계 자기조립 연구단) > Journal Papers (저널논문)
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