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Using non-empirically tuned range-separated functionals with simulated emission bands to model fluorescence

Z C Wong1, W Y Fan2, T S Chwee3

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|July 28, 2017
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Summary

This study evaluates time-dependent density functional theory (TD-DFT) functionals for calculating fluorescence lifetimes. The LC-BLYP* functional demonstrated the highest accuracy, with errors mostly within 1.5 ns of experimental values.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Spectroscopy

Background:

  • Accurate calculation of fluorescence lifetimes is crucial for understanding photophysical processes.
  • Time-dependent density functional theory (TD-DFT) is a widely used method for electronic structure calculations.

Purpose of the Study:

  • To evaluate various exchange-correlation functionals within TD-DFT for their accuracy in predicting fluorescence lifetimes.
  • To investigate the impact of molecular geometry optimization and vibronic effects on calculated lifetimes.

Main Methods:

  • Time-dependent density functional theory (TD-DFT) calculations were performed.
  • A range of exchange-correlation functionals (B3LYP, BMK, CAM-B3LYP, LC-BLYP, M06, M06-2X, M11, PBE0, ωB97, ωB97X) were tested.
  • Non-empirical tuning of range-separation parameters for LC-BLYP* and ωB97X* functionals was employed.
  • The influence of optimized ground and excited state geometries, as well as vibronic features, was assessed.

Main Results:

  • Optimized molecular geometries significantly impact calculated fluorescence lifetimes.
  • Inclusion of vibronic features further improves accuracy compared to vertical electronic transitions.
  • The LC-BLYP* functional, with tuned range-separation parameters, yielded the most accurate fluorescence lifetimes.
  • Unsigned errors for LC-BLYP* were predominantly within 1.5 ns of experimental data.

Conclusions:

  • TD-DFT calculations can accurately predict fluorescence lifetimes when appropriate functionals and methods are used.
  • The LC-BLYP* functional represents a significant improvement for fluorescence lifetime calculations.
  • Considering geometric relaxation and vibronic coupling is essential for high-fidelity predictions.