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This study introduces a new framework to calculate non-radiative deactivation rates, including internal conversion (IC) and intersystem crossing (ISC). The method accurately simulates molecular photophysics, validating its use in complex systems.

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Area of Science:

  • Computational Chemistry
  • Photochemistry
  • Quantum Mechanics

Background:

  • Non-radiative decay processes like internal conversion (IC) and intersystem crossing (ISC) are crucial for understanding molecular photophysics.
  • Accurate theoretical calculation of these rates remains a challenge, particularly for complex molecular systems.
  • Existing methods often treat IC and ISC separately, limiting a unified approach.

Purpose of the Study:

  • To develop a unified computational framework for calculating both internal conversion (IC) and intersystem crossing (ISC) rates.
  • To explicitly compute non-adiabatic coupling (NAC) and spin-orbit coupling (SOC) constants within a single model.
  • To validate the framework's applicability and accuracy for molecular systems like azulene and uracil.

Main Methods:

  • A stationary-state approach utilizing a time-dependent generating function based on Fermi's golden rule.
  • Explicit computation of non-adiabatic coupling (NAC) and spin-orbit coupling (SOC) constants.
  • Application of Duschinsky rotation matrices, displacement vectors, and NAC matrix elements for detailed analysis.

Main Results:

  • The framework successfully computed internal conversion (IC) rates for azulene, showing good agreement with experimental and previous theoretical results.
  • Simulated photophysical rates for uracil corroborated experimental observations, highlighting the method's accuracy for complex photodynamics.
  • Qualitative explanations of the Fermi's golden rule based method's suitability were provided using single-mode potential energy surfaces.

Conclusions:

  • The developed composite framework provides a robust and unified approach for calculating non-radiative deactivation rates (IC and ISC).
  • The method demonstrates significant potential for accurately simulating the photophysics of complex molecules.
  • The study validates the use of Fermi's golden rule based calculations for understanding molecular deactivation pathways.