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Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
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Bernhard Kretz1, David A Egger1

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This study shows that optimally tuned range-separated hybrid (OT-RSH) functionals accurately calculate non-adiabatic couplings. This provides an efficient computational method for modeling radiationless decay in photochemistry.

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Area of Science:

  • Theoretical Chemistry
  • Computational Chemistry
  • Photochemistry

Background:

  • Non-adiabatic couplings are crucial for understanding radiationless decay in photochemical processes.
  • Accurate calculations of these couplings are essential for theoretical modeling.

Purpose of the Study:

  • To demonstrate the accuracy of optimally tuned range-separated hybrid (OT-RSH) functionals for calculating non-adiabatic couplings.
  • To evaluate the performance of OT-RSH functionals for molecular radicals undergoing ultrafast non-radiative decay.

Main Methods:

  • Utilizing linear-response time-dependent density functional theory (LR-TDDFT).
  • Employing non-empirical, optimally tuned range-separated hybrid (OT-RSH) functionals.
  • Focusing calculations on molecular radicals.

Main Results:

  • OT-RSH functionals provide accurate non-adiabatic couplings.
  • The results show good agreement with wave-function-based reference data.
  • OT-RSH performance is comparable to semi-empirical CAM-B3LYP calculations.

Conclusions:

  • OT-RSH functionals offer a computationally efficient and accurate alternative to wave-function-based methods for calculating non-adiabatic couplings.
  • This approach is valuable for modeling radiationless decay mechanisms in photochemistry.