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This study simulates intersystem crossing in thioformaldehyde using direct nuclear wavepacket dynamics. It reveals subtle spin-orbit coupling effects and internal conversion, offering new insights into ultrafast photoinduced dynamics.

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Area of Science:

  • * Theoretical Chemistry
  • * Photochemistry
  • * Quantum Dynamics

Background:

  • * Intersystem crossing (ISC) is a crucial non-radiative decay pathway in photochemistry.
  • * Simulating ISC requires accurate treatment of spin-orbit coupling (SOC) and non-adiabatic effects.
  • * Ultrafast dynamics studies are essential for understanding molecular excited states.

Purpose of the Study:

  • * To simulate intersystem crossing for the first time using fully coupled direct nuclear wavepacket dynamics (DD-vMCG).
  • * To investigate the ultrafast photoinduced dynamics of thioformaldehyde.
  • * To analyze the role of spin-orbit coupling and non-adiabatic effects in singlet-triplet transitions and internal conversion.

Main Methods:

  • * Employed the direct dynamics variationally multi-configurational Gaussian (DD-vMCG) method for nuclear wavepacket dynamics.
  • * Incorporated spin-orbit coupling in a spin-diabatic basis to model transitions between singlet and triplet states.
  • * Utilized MS-CASPT2 and MRCI calculations for reference electronic structure.
  • * Compared results with surface-hopping simulations.

Main Results:

  • * Demonstrated the capability of the DD-vMCG method to simulate intersystem crossing.
  • * Observed subtle but non-negligible spin-orbit coupling effects in thioformaldehyde's dynamics.
  • * Identified internal conversion back to the ground state mediated by non-adiabatic effects.
  • * Analyzed the impact of different electronic structure methods on the simulated dynamics.

Conclusions:

  • * The DD-vMCG method provides a robust framework for simulating intersystem crossing and ultrafast molecular dynamics.
  • * Spin-orbit coupling plays a subtle yet important role in the photoinduced dynamics of thioformaldehyde.
  • * Non-adiabatic effects are crucial for internal conversion processes.
  • * Methodological choices in electronic structure calculations can influence the accuracy of dynamics simulations.