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This study introduces a new diabatic representation to accurately model molecular dynamics at conical intersections (CIs). This novel method avoids singularities, enabling robust simulations of photochemistry and photophysics.

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Area of Science:

  • Quantum chemistry
  • Molecular dynamics
  • Photochemistry

Background:

  • Conical intersections (CIs) are crucial in molecular photochemistry and photophysics.
  • Modeling CI dynamics is challenging due to diverging derivative couplings in adiabatic representations.

Purpose of the Study:

  • Introduce a novel diabatic representation for accurate electron-nuclear wave packet dynamics through CIs.
  • Develop a singularity-free computational framework for ab initio CI dynamics.

Main Methods:

  • Employs adiabatic electronic states while avoiding singular derivative couplings.
  • Uses a discrete-variable representation for nuclear coordinates.
  • Accounts for nonadiabatic effects via the electronic overlap matrix.

Main Results:

  • The new diabatic representation is robust and avoids gauge-dependent singularities.
  • Successfully captures electronic transitions, coherence, and geometric phases.
  • Demonstrates accurate simulation of a two-mode conical intersection model.

Conclusions:

  • The developed diabatic representation offers a singularity-free approach for ab initio CI dynamics.
  • This method enhances the modeling of photochemical and photophysical processes.
  • Provides a robust framework for studying complex molecular systems.