Models in which each aromatic ring of a conjugated polymer is treated as a single site provide useful coarse grained models of electronic properties. The ability of such models to describe the lowest-energy, exciton, state is explored by parameterizing various forms of site models to data from time-dependent density functional theory (TDDFT). TDDFT data is generated for polythiophene oligomers with between 2 and 4 rings, and with randomly chosen tosional angles between adjacent rings. The best site models can reproduce the TDDFT data with a mean absolute error of about 0.13 eV. The coupling between adjacent rings is found to have a cosine dependence on the interplanar angle between these rings.
Christopher R. Collins and David J. Yaron, "Developing coarse-grained site models for excited electronic states of conjugated polymers," Proc. SPIE 9549, Physical Chemistry of Interfaces and Nanomaterials XIV, 95491I (Presented at SPIE Nanoscience + Engineering: August 12, 2015; Published: 20 August 2015); https://doi.org/10.1117/12.2190392.
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