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Internal conversion from the photoexcited state to a correlated singlettriplet-pair state is believed to be the precursor of singlet fission incarotenoids. We present numerical simulations of this process using api-electron model that fully accounts for electron-electron interactions andelectron-nuclear coupling. The time-evolution of the electrons is determinedrigorously using the time-dependent density matrix renormalization method,while the nuclei are evolved via the Ehrenfest equations of motion. We applythis to zeaxanthin, a carotenoid chain with 22 conjugated carbon atoms (i.e.,11 double bonds). We show that the internal conversion of the photoexcitedstate to the singlet triplet-pair state occurs adiabatically via an avoidedcrossing within 100 fs and we predict a yield of ~ 50% We further discusswhether this singlet triplet-pair state will undergo exothermic versusendothermic intra or inter chain singlet fission.

Singlet Triplet-Pair Production and Possible Singlet-Fission in Carotenoids