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Nonadiabatic dynamics with intersystem crossings: A time-dependent density functional theory implementation.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Nonadiabatic dynamics and intersystem crossing are critical in photochemistry and photophysics.
  • Simulating these events accurately requires robust theoretical methods.
  • Current methods often struggle to treat both phenomena simultaneously at the same theoretical level.

Purpose of the Study:

  • To develop a unified trajectory-based method for nonadiabatic dynamics.
  • To enable the simultaneous description of nonadiabatic transitions and intersystem crossing (ISC).
  • To apply the method to investigate the photophysics of sulfur dioxide (SO2).

Main Methods:

  • Combined a time-dependent density functional theory (TDDFT)-based trajectory surface hopping scheme with spin-orbit coupling (SOC) calculations.
  • Developed two algorithms for intersystem crossing: an extended Tully's surface hopping scheme with SOC and a Landau-Zener approximation.
  • Implemented an efficient on-the-fly calculation approach.

Main Results:

  • Successfully derived a method to perform trajectory-based nonadiabatic dynamics.
  • The method accurately describes both nonadiabatic transitions and intersystem crossing events.
  • Applied the developed approach to study the gas and liquid phase photophysics of SO2.

Conclusions:

  • The new method provides an efficient and unified framework for simulating nonadiabatic dynamics and intersystem crossing.
  • This advancement allows for a more accurate and comprehensive understanding of molecular photophysical processes.
  • The study demonstrates the method's capability in analyzing the photophysics of SO2.