On the electronic and vibronic structure of PIC‐aggregates

Intermolecular excitonic interactions in one‐dimensional molecular aggregates are strong enough to delocalize the electronic excitation coherently over a large number of milecules. Model calculations usually make a number of assumptions, for example that only te nearest neighbor molecules are involved or that te dipole–dipole coupling has a dependence of 1/R³. Here, the electronic structure of the PIC excitations is investigated on the basis of quatum chemical calculations, allowing the validity of the assumptions to be assessed.