Density functional calculations of the vibronic structure of electronic absorption spectra.

@article{Dierksen2004DensityFC,
  title={Density functional calculations of the vibronic structure of electronic absorption spectra.},
  author={Marc Dierksen and Stefan Grimme},
  journal={The Journal of chemical physics},
  year={2004},
  volume={120 8},
  pages={3544-54}
}
Calculations of the vibronic structure in electronic spectra of large organic molecules based on density functional methods are presented. The geometries of the excited states are obtained from time-dependent density functional (TDDFT) calculations employing the B3LYP hybrid functional. The vibrational functions and transition dipole moment derivatives are calculated within the harmonic approximation by finite difference of analytical gradients and the transition dipole moment, respectively… CONTINUE READING

Citations

Publications citing this paper.
Showing 1-10 of 13 extracted citations

Pigment violet 19 - a test case to define a simple method to simulate the vibronic structure of absorption spectra of organic pigments and dyes in solution.

Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology • 2015

Similar Papers

Loading similar papers…