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This study generalizes the full multiple spawning method to describe molecular excited-state dynamics, including radiationless transitions between states of different spin multiplicity. The new approach accurately models internal conversion and intersystem crossing events.

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Area of Science:

  • Theoretical Chemistry
  • Quantum Dynamics
  • Computational Chemistry

Background:

  • The Born-Oppenheimer approximation is a cornerstone of molecular quantum dynamics.
  • Excited-state dynamics beyond the Born-Oppenheimer approximation require advanced theoretical methods.
  • Full multiple spawning (FMS) is an exact method but limited to same-spin transitions.

Purpose of the Study:

  • To generalize the full multiple spawning (FMS) and ab initio multiple spawning (AIMS) methods.
  • To enable the description of radiationless transitions between electronic states of different spin multiplicity.
  • To incorporate internal conversion and intersystem crossing events into FMS/AIMS.

Main Methods:

  • Development of a spin-diabatic representation for FMS/AIMS.
  • Inclusion of nonadiabatic coupling terms for internal conversion.
  • Inclusion of spin-orbit coupling matrix elements for intersystem crossing.

Main Results:

  • A generalized FMS/AIMS formalism capable of describing transitions between electronic states of different spin multiplicity.
  • Successful implementation of the generalized method.
  • Validation through numerical applications on a model system and thioformaldehyde deactivation.

Conclusions:

  • The generalized FMS/AIMS method provides a powerful tool for studying complex excited-state dynamics.
  • This work extends the applicability of multiple spawning methods to a wider range of photochemical and photophysical processes.
  • The validated formalism opens new avenues for theoretical investigations of spin-forbidden transitions.