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Ab initio characterization of Singlet Fission rates

With a singlet exciton split into two triplet excitons,
singlet fission has a great potential to increase the
efficiency of solar cells. The Fragment Spin Difference
(FSD) scheme was generalized to calculate the singlet
fission coupling. Without manually including the CT
components, the largest coupling strength obtained was
14.8 meV for two pentacenes in a crystal structure, or
33.7 meV for a transition-state structure, which
yielded singlet fission lifetime of 239 or 37 fs,
generally consistent to experimental result (80 fs). We
found that the charge on one fragment in the S1

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