Excited state characterization of carbonyl containing carotenoids: a comparison between single and multireference descriptions.

@article{Spezia2017ExcitedSC,
  title={Excited state characterization of carbonyl containing carotenoids: a comparison between single and multireference descriptions.},
  author={Riccardo Spezia and Stefan Knecht and Benedetta Mennucci},
  journal={Physical chemistry chemical physics : PCCP},
  year={2017},
  volume={19 26},
  pages={
          17156-17166
        }
}
  • Riccardo Spezia, Stefan Knecht, Benedetta Mennucci
  • Published in
    Physical chemistry chemical…
    2017
  • Chemistry, Medicine, Physics
  • Carotenoids can play multiple roles in biological photoreceptors thanks to their rich photophysics. In the present work, we have investigated six of the most common carbonyl containing carotenoids: echinenone, canthaxanthin, astaxanthin, fucoxanthin, capsanthin and capsorubin. Their excitation properties are investigated by means of a hybrid density functional theory (DFT) and multireference configuration interaction (MRCI) approach to elucidate the role of the carbonyl group: the bright… CONTINUE READING
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