Advancement in the development of organic photovoltaic devices may be accomplished by mimicking natural light harvesting complexes (LHCs). The present research focuses on revealing the role of molecular vibrations in exciton energy transfer in <i>phycoerythrin </i>— an LHC with covalently bound phycocyanobilin pigments. A novel computational methodology that combines quantum dynamics, fragmentation techniques, and molecular mechanics are employed to obtain the detailed atomistic description of the key mechanisms of exciton energy transfer in LHCs. The computational methodology has been implemented in the original <i>PyFREC</i> code. The obtained results suggest that C=C stretching vibrations in the tertrapyrrole system of phycocyanobilin are coupled to its lowest singlet excited state. The vibrations satisfy the quasi-resonance conditions by bridging the gap in excitation energies of the pigments.

Impact of molecular vibrations on exciton energy transfer in the phycoerythrin protein complex

255th National Meeting (2018)

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