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A Local Diabatisation Method for Two-State Adiabatic Conical Intersections.

Eva Vandaele1, Momir Mališ1, Sandra Luber1

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This study introduces a new method to analyze conical intersections (CIs) using electronic structure calculations. The approach enables the calculation of nonadiabatic coupling vectors without wave functions, crucial for understanding molecular dynamics.

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Area of Science:

  • Quantum Chemistry
  • Theoretical Chemistry
  • Computational Chemistry

Background:

  • Conical intersections (CIs) are critical points in molecular electronic structure where adiabatic states become degenerate.
  • Characterizing CIs is essential for understanding nonadiabatic processes, such as internal conversion and photochemical reactions.
  • Existing methods for calculating nonadiabatic coupling (NAC) vectors often require wave functions, limiting their applicability.

Purpose of the Study:

  • To develop a novel, wave-function-free methodology for the local characterization of conical intersections.
  • To enable the calculation of nonadiabatic coupling vectors based on energy gradients and Hessians at the CI.
  • To demonstrate the broad applicability of the new method across various molecular systems and computational levels.

Main Methods:

  • The methodology identifies branching space coordinates from the Hessian and gradient at the CI.
  • Potential energy surfaces near the CI are expressed in a diabatic representation.
  • Nonadiabatic coupling vectors are computed using an energy-based, wave-function-free approach.

Main Results:

  • The method was successfully applied to investigate minimum-energy CIs (MECIs) in formamide (S1-S2) using SA-CASSCF and XMS-CASPT2.
  • Asymmetrical MECIs in cyclopropanone (S0-S1) were analyzed using SA-CASSCF.
  • CIs in benzene (S1-S2) and thiophene (S1-S2) were studied using SA-CASSCF, TDDFT, and XMS-CASPT2, showcasing the method's versatility.

Conclusions:

  • The developed methodology provides a robust and versatile tool for characterizing conical intersections.
  • This wave-function-free approach simplifies the calculation of NAC vectors, expanding their accessibility in theoretical chemistry.
  • The successful application to diverse systems highlights the method's potential for advancing the study of nonadiabatic molecular dynamics.