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Partial atomic charges are a useful and intuitive concept for understandingmolecular properties and chemical reaction mechanisms, showing how changes inmolecular geometry can affect the flow of electronic charge within a molecule.However, the use of partial atomic charges remains relatively uncommon in thecharacterization of excited-state electronic structure. Here we show howwell-established partial atomic charge methods perform for interatomic,intermolecular and inter-bond electron transfer in electronically excitedstates. Our results demonstrate the utility of real-space partial atomiccharges for interpreting the electronic structures that arise in excited-stateprocesses. Furthermore, we show how this analysis can be used to demonstratethat analogous electronic structures arise near photochemically relevantconical intersection regions for several conjugated polyenes. Based on ouranalysis, we find that charges computed using the iterative Hirshfeld approachprovide results which are consistent with chemical intuition and aretransferable between homologous molecular systems.

A comparison of partial atomic charges for electronically excited states