Carotenoid Nuclear Reorganization and Interplay of Bright and Dark Excited States

Taffet, Elliot J.; Lee, Benjamin G; Toa, Zi S. D.; Pace, Natalie; Rumbles, Garry; Southall, June; Cogdell, Richard J.; Scholes, Gregory D.

doi:10.1021/acs.jpcb.9b04027

Carotenoid Nuclear Reorganization and Interplay of Bright and Dark Excited States

Journal Article · Wed Sep 25 04:00:00 EDT 2019 · Journal of Physical Chemistry B

DOI:https://doi.org/10.1021/acs.jpcb.9b04027· OSTI ID:1571900

Taffet, Elliot J. ^[1]; Lee, Benjamin G ^[2]; Toa, Zi S. D. ^[1]; Pace, Natalie ^[2]; ^[2]; Southall, June ^[3]; Cogdell, Richard J. ^[3]; Scholes, Gregory D. ^[1]

Princeton University
National Renewable Energy Laboratory (NREL), Golden, CO (United States)
University of Glasgow

We report quantum chemical calculations using multireference perturbation theory (MRPT) with the density matrix renormalization group (DMRG) plus photothermal deflection spectroscopy measurements to investigate the manifold of carotenoid excited states and establish their energies relative to the bright state (S2) as a function of nuclear reorganization. We conclude that the primary photophysics and function of carotenoids are determined by interplay of only the bright (S2) and lowest-energy dark (S1) states. The lowest-lying dark state, far from being energetically distinguishable from the lowest-lying bright state along the entire excited-state nuclear reorganization pathway, is instead computed to be either the second or first excited state depending on what equilibrium geometry is considered. This result suggests that, rather than there being a dark intermediate excited state bridging a non-negligible energy gap from the lowest-lying dark state to the lowest-lying bright state, there is in fact no appreciable energy gap to bridge following photoexcitation. Instead, excited-state nuclear reorganization constitutes the bridge from S2 to S1, in the sense that these two states attain energetic degeneracy along this pathway.

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Bioinspired Light-Escalated Chemistry (BioLEC); National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

DOE Contract Number:: AC36-08GO28308

OSTI ID:: 1571900

Report Number(s):: NREL/JA-5900-75239

Journal Information:: Journal of Physical Chemistry B, Journal Name: Journal of Physical Chemistry B Journal Issue: 41 Vol. 123

Country of Publication:: United States

Language:: English

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