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Interstate vibronic coupling constants between electronic excited states for complex molecules.

Maria Fumanal1, Felix Plasser2, Sebastian Mai2

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The Journal of Chemical Physics
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Summary
This summary is machine-generated.

This study introduces a new protocol for calculating vibronic coupling constants using time-dependent density functional theory. This method enhances quantum dynamics simulations for molecules with closely interacting electronic states.

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Area of Science:

  • Computational Chemistry
  • Quantum Dynamics
  • Molecular Spectroscopy

Background:

  • Accurate calculation of vibronic coupling constants is crucial for simulating quantum dynamics in excited molecular states.
  • Current methods often rely solely on excited-state energies, limiting their applicability.
  • Complex molecular systems with closely lying and interacting electronic states pose significant challenges.

Purpose of the Study:

  • To develop and present a novel protocol for determining interstate vibronic coupling constants.
  • To utilize time-dependent density functional theory (TD-DFT) and overlap integrals for this purpose.
  • To demonstrate the method's utility for complex systems, including those with multiple interacting electronic states.

Main Methods:

  • A new protocol is introduced to calculate vibronic coupling constants.
  • The method employs overlap integrals between excited-state adiabatic auxiliary wavefunctions.
  • Time-dependent density functional theory (TD-DFT) is utilized at this level.

Main Results:

  • The protocol provides access to interstate vibronic coupling constants.
  • The method is shown to be advantageous for systems with closely interacting electronic states.
  • The protocol was successfully applied to prototype rhenium carbonyl complexes.

Conclusions:

  • The developed protocol offers a robust method for obtaining vibronic coupling constants.
  • This approach has significant potential for future studies of complex molecular systems.
  • The method is particularly valuable for non-adiabatic quantum dynamics simulations involving spin-orbit coupling.