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This study extends the valence-bond-based compression approach for diabatization (VBCAD) to conical intersections. It introduces a novel phase-correction scheme for diabatic states using valence bond theory, simplifying nonadiabatic coupling calculations.

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Area of Science:

  • Quantum Chemistry
  • Theoretical Chemistry
  • Computational Chemistry

Background:

  • Diabatization is crucial for understanding nonadiabatic dynamics.
  • Existing methods struggle with conical intersections.
  • Valence bond theory offers a unique perspective on electronic structure.

Purpose of the Study:

  • Extend the valence-bond-based compression approach for diabatization (VBCAD) to conical intersections.
  • Develop a robust phase-correction scheme for diabatic states.
  • Provide a natural way to resolve degeneracy at conical intersections.

Main Methods:

  • Pointwise phase-correction scheme for diabatic states.
  • Utilizing the nonorthogonality of ab initio valence bond (VB) theory.
  • Application to symmetry-induced (Jahn-Teller) conical intersection models.

Main Results:

  • The VBCAD method is successfully extended to conical intersections.
  • A consistent and automatic phase determination for diabatic states is achieved.
  • Degenerate states around conical intersections are naturally resolved.

Conclusions:

  • The proposed VBCAD extension provides an efficient and accurate method for diabatization at conical intersections.
  • This approach simplifies the treatment of nonadiabatic couplings.
  • It offers a robust framework for studying complex molecular dynamics.