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Extrapolation to the long-chain limit is based on a least-squares fit to calculations performed on chains with N=8 through 10 unit cells, assuming a 1/N asymptotic dependence. These numbers differ by about 0.1 to 0.2 eV from those quoted in Ref. 20, which are extrapolated from data on chains with up to 20 unit cells. We quote the numbers from the N=8 to 10 extrapolation for consistency with the solid-state calculations presented here.
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21944433912
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To prepare a nonstationary excited state with a dipole moment pointing to the left, we would need to mix the exciton state with states near the band edge. The dipole would then oscillate with a frequency that is proportional to the difference in energy between these states.
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21944451998
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note
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Since the solvent basis set allows charge fluctuations on the solvent chains, the calculation partially includes the electronic dispersion energy between solvent chains. By comparing the total energy of the system with and without interactions present between the solute and solvent, we minimize the effects of this partial inclusion of dispersion energy.
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51
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21944433190
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note
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sol increases from 0.349 to 0.362 eV.
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