Abstract:A composite molecule (CM) model is used to investigate the nature of intermolecular interactions in the excited states of π‐conjugated oligomers of poly‐(p‐phenylene) (PPP). The dependence of the charge‐transfer (CT) interactions in low‐lying excited states as a function of intermolecular distance, conjugation length, and the translation shifts is examined. We demonstrate how the amplitude of CT mixing in two low‐lying excited states of PPP dimer is sensitive to various aspects of molecular packing. The larges… Show more
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