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This study introduces Lanczos modes to simplify nuclear motions during electronic transitions. These modes reveal a two-step process involving fast excitation transfer and subsequent nuclear relaxation.

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Area of Science:

  • Chemical Physics
  • Quantum Chemistry
  • Spectroscopy

Background:

  • Understanding electronic transitions requires analyzing coupled nuclear and electronic motions.
  • Reduced dimensionality methods are crucial for simplifying complex molecular dynamics.

Purpose of the Study:

  • To analyze the symmetry properties of Lanczos modes.
  • To elucidate the mechanism of electronic transitions by examining molecular geometry changes.

Main Methods:

  • Construction of Lanczos modes via optimization of electronic/nuclear coupling.
  • Analysis of irreducible representations of Lanczos mode contributions.
  • Investigation of molecular geometry changes post-electronic transition.

Main Results:

  • Dominant Lanczos modes belong to totally symmetric irreducible representations.
  • Electronic transitions can be described as a two-step process.
  • A 'primary Lanczos mode' facilitates rapid excitation transfer.

Conclusions:

  • Lanczos modes provide insights into the coupling of electronic and nuclear dynamics.
  • The proposed two-step mechanism aligns with the Born-Oppenheimer approximation.
  • This framework aids in understanding energy transfer and relaxation pathways in molecules.