范德华相互作用的位置依赖性解释了双壁管状J-聚集体的激子谱
Site-dependence of van der Waals interaction explains exciton spectra of double-walled tubular J-aggregates
摘要：
超分子聚集体的光学性质的模拟需要发展的方法，这是能够处理大量的耦合发色团与环境相互作用。由于目前不可能用量子化学来处理大型系统，因此Frenkel激子模型是一个有价值的替代方案。在这项工作中，我们展示了如何Frenkel激子模型可以扩展，以解释激子光谱的一个特定的双壁管状染料聚集体明确考虑到色散的基态和激发态由于范德华相互作用与周围的所有分子的能量转移。实验观察到的分裂很好地解释了网站依赖的能量转移的分子放置在内侧或外侧的双壁管，分别。因此，我们可以得出结论，包括网站依赖的色散效应的理论描述的纳米尺度染料聚集体的光学性质是强制性的。
英文摘要：
The simulation of the optical properties of supramolecular aggregates requires the development of methods, which are able to treat a large number of coupled chromophores interacting with the environment. Since it is currently not possible to treat large systems by quantum chemistry, the Frenkel exciton model is a valuable alternative. In this work we show how the Frenkel exciton model can be extended in order to explain the excitonic spectra of a specific double-walled tubular dye aggregate explicitly taking into account dispersive energy shifts of ground and excited states due to van der Waals interaction with all surrounding molecules. The experimentally observed splitting is well explained by the site-dependent energy shift of molecules placed at the inner or outer side of the double-walled tube, respectively. Therefore we can conclude, that inclusion of the site-dependent dispersive effect in the theoretical description of optical properties of nanoscaled dye aggregates is mandatory.
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