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We extend the vibronic exciton theory introduced in our previous work tostudy singlet fission dynamics, in particular addressing recent indications ofthe importance of vibronic coupling in this process. A microscopic andnon-perturbative treatment of electronic and selected vibrational degrees offreedom in combination with Redfield theory allows us to dynamically considerclusters of molecules under conditions close to those in molecular crystalsthat exhibit fission. Using bulk pentacene as a concrete example, our resultsidentify a number of factors that render fission rapid and effective. Strongcoupling to high-frequency Holstein modes generates resonances between thephoto-prepared singlet and product triplet states. We furthermore find thelarge number of triplet combinations associated with bulk periodic systems tobe critical to the fission process under such vibronically resonant conditions.In addition, we present results including, in an approximate manner, theeffects of Peierls coupling, indicating that this factor can both enhance andsuppress fission depending on its interplay with vibronic resonance andthermodynamics.

Vibronic exciton theory of singlet fission. III. How vibronic coupling and thermodynamics promote rapid triplet generation in pentacene crystals