Physics – Condensed Matter – Soft Condensed Matter
Scientific paper
2007-08-08
J. Chem. Phys. 128, 035101 (2008)
Physics
Condensed Matter
Soft Condensed Matter
Scientific paper
10.1063/1.2821384
Excited states of the of the double-stranded DNA model (A)$_{12}\cdot$(T)_{12} were calculated in the framework of the exciton theory. The off-diagonal elements of the exciton matrix were calculated using the transition densities and ideal dipole approximation associated with the lowest energy $\pi\pi^{*}$ excitations of the individual nucleobases obtained from TDDFT calculations. The values of the coupling calculated with the transition density cubes (TDC) and ideal-dipole approximation (IDA) methods were found significantly different for the small inter-chromophore distances. It was shown that the IDA overestimates the coupling significantly. The effects of the structural fluctuations were incorporated by averaging the properties of the excited states over a large number of conformations obtained from the MD simulations.
Bittner Eric R.
Czader Arkadiusz
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