Abstract
AbstractExperimental triplet quantum yields of terthiophene and quaterthiophene are investigated based on the combined analysis of computed energetics, spin‐orbit coupling constants, and quantum dynamics simulations. We discuss the triplet state generation via the S1‐T3 intersystem crossing pathway. Initial Franck–Condon conditions are employed while performing the wavepacket dynamics in the triplet manifold. The wavepacket evolving on T3 state exhibits a similar electronic population decay profile in both molecules. Finally, we illustrate how the triplet quantum yield quantity depends on the two processes: the triplet state formation and its decay.
Published Version
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