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

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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.
Publisher
AMER CHEMICAL SOC
Issue Date
2015-08
Language
English
Article Type
Article
Keywords

EXCITATION-ENERGY TRANSFER; MATTHEWS-OLSON COMPLEX; MOLECULAR-MECHANICS; PURPLE BACTERIA; FORCE-FIELD; DYNAMICS; PROTEINS

Citation

JOURNAL OF PHYSICAL CHEMISTRY LETTERS, v.6, no.15, pp.2875 - 2880

ISSN
1948-7185
DOI
10.1021/acs.jpclett.5b01141
URI
http://hdl.handle.net/10203/225360
Appears in Collection
CH-Journal Papers(저널논문)
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