Abstract
Basic concepts of triplet excimer formation and triplet−triplet interactions between molecules with conjugated π-systems are investigated by means of ab initio quantum chemical calculations, employing the second-order coupled-cluster method CC2 and the second-order propagator method ADC(2). The naphthalene dimer turns out to be a very fruitful model system for which weak and strong electronic coupling can be identified depending on the mutual arrangement of the monomer moieties. From geometry optimizations in the excited state, we determine binding energies, including solvent effects, and transient absorption spectra. The most stable T1 conformation turns out to be a face-to-face arrangement with a rather short intermolecular distance. Its stabilization can be rationalized by a very strong electronic coupling due to a maximum overlap of the π-systems, which allows a strong admixture of charge-transfer configurations. Conformations without π−π-overlap show only a weak coupling and are less stable. The pred...
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