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Three-state harmonic models for photoinduced charge transfer.

Dominikus Brian1, Zengkui Liu1, Barry D Dunietz2

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Simulating photoinduced charge transfer in molecular triads like carotenoid-porphyrin-C60 (CPC60) can be accurately achieved using effective three-state harmonic models. Nuclear quantum effects were found to be minimal in this specific system.

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Area of Science:

  • Computational Chemistry
  • Physical Chemistry
  • Molecular Dynamics

Background:

  • Simulating charge transfer in condensed phases often uses spin-boson models.
  • Extending this to photoinduced processes requires including ground electronic states.
  • Nonequilibrium processes in molecular systems are complex to model.

Purpose of the Study:

  • To develop and validate an effective three-state harmonic model for photoinduced charge transfer.
  • To investigate the accuracy of this model against quantum-mechanically exact methods.
  • To assess the role of nuclear quantum effects in the carotenoid-porphyrin-C60 (CPC60) molecular triad.

Main Methods:

  • Utilizing nonequilibrium Fermi's golden rule (NE-FGR).
  • Employing all-atom molecular dynamics simulations to obtain energy gap autocorrelation functions.
  • Developing effective three-state harmonic models from simulation data.

Main Results:

  • The effective three-state harmonic models accurately describe photoinduced charge transfer in CPC60/THF.
  • Calculated rate coefficients using NE-FGR were compared with approximations, including instantaneous Marcus theory.
  • Nuclear quantum effects were found to be small for the studied charge transfer processes.

Conclusions:

  • Effective harmonic three-state models provide an accurate framework for studying photoinduced charge transfer.
  • The CPC60/THF system exhibits minimal nuclear quantum effects in its charge transfer dynamics.
  • This approach offers a reliable method for simulating complex charge transfer phenomena in molecular systems.