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Excitonic Hamiltonian for Singlet Fission: Beyond a Dimer Model.

Supriyo Santra1, Amartya Bose2, Debashree Ghosh1

  • 1School of Chemical Sciences, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032, India.

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Summary
This summary is machine-generated.

We developed a new computational model to study singlet fission in molecular aggregates, overcoming the limitations of traditional methods for energy harvesting applications.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Physical Chemistry

Background:

  • Singlet fission is crucial for advanced energy harvesting, but characterizing molecular aggregates involved is computationally challenging.
  • Accurate ab initio calculations are difficult due to the high dimensionality and multiconfiguration nature of electronic states in these systems.

Purpose of the Study:

  • To develop a computationally tractable model for studying singlet fission in large molecular aggregates.
  • To enable accurate characterization of energy states and properties relevant to energy harvesting.

Main Methods:

  • A spin-resolved tight-binding excitonic model was developed, parameterized using ab initio calculations on smaller molecular units.
  • The model was applied to large aggregates, specifically the pentacene crystal, to calculate energetics, spectra, and density of states.

Main Results:

  • The model successfully evaluated the spectra and density of states for the pentacene crystal.
  • Analysis revealed the emergence of state bands and provided insights into the multireference character of eigenstates via participation ratios.

Conclusions:

  • The developed coarse-grained excitonic model offers a feasible approach for understanding the structure of extended molecular aggregates.
  • This method serves as a foundation for incorporating vibronic coupling and simulating singlet fission dynamics at quantum-classical or semiclassical levels.