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Generalized trajectory surface-hopping method for internal conversion and intersystem crossing.

Ganglong Cui1, Walter Thiel1

  • 1Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany.

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|October 3, 2014
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Summary
This summary is machine-generated.

Generalized trajectory surface-hopping (GTSH) simulations can now model both internal conversion and intersystem crossing. This new method provides detailed insights into nonadiabatic processes, like those found in acrolein photochemistry.

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Area of Science:

  • Computational Chemistry
  • Theoretical Chemistry
  • Quantum Mechanics

Background:

  • Trajectory-based fewest-switches surface-hopping (FSSH) is a key method for simulating nonadiabatic dynamics.
  • Existing FSSH methods primarily focus on internal conversion, limiting their scope for processes involving spin changes.

Purpose of the Study:

  • To introduce a Generalized Trajectory Surface-Hopping (GTSH) method.
  • To enable simultaneous simulation of internal conversion and intersystem crossing.
  • To provide a versatile tool for studying complex photochemical processes.

Main Methods:

  • Developed a GTSH algorithm applicable within QM/MM or pure QM frameworks.
  • Considered hops between adiabatic eigenstates of the non-relativistic electronic Hamiltonian.
  • Implemented the method using ab initio complete-active-space self-consistent-field (CASSCF) calculations.

Main Results:

  • Simulated nonadiabatic processes in acrolein (S0, S1, T1, T2 states) in vacuum and acetonitrile.
  • Identified direct S1 → T1 hopping as the major pathway to the triplet state.
  • Characterized a minor pathway involving sequential S1 → T2 → T1 hopping, with T2 acting as a relay state.

Conclusions:

  • The GTSH method effectively simulates both internal conversion and intersystem crossing.
  • GTSH provides valuable mechanistic insights into photoinduced reactions involving spin-orbit coupling.
  • This approach has significant potential for exploring complex systems where intersystem crossing is crucial.