Photoexcited State Dynamics and Singlet Fission in Carotenoids.

ABSTRACT: We describe our simulations of the excited state dynamics of the carotenoid neurosporene, following its photoexcitation into the "bright" (nominally 1¹B_u⁺) state. To account for the experimental and theoretical uncertainty in the relative energetic ordering of the nominal 1¹B_u⁺ and 2¹A_g^- states at the Franck-Condon point, we consider two parameter sets. In both cases, there is ultrafast internal conversion from the "bright" state to a "dark" singlet triplet-pair state, i.e., to one member of the "2A_g" family of states. For one parameter set, internal conversion from the 1¹B_u⁺ to 2¹A_g^- states occurs via the dark, inte

SUBMITTER: Manawadu D 

PROVIDER: S-EPMC9923744 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature