Photoionization cross-section weighted DFT simulations as promising tool for the investigation of the electronic structure of open shell metal-phthalocyanines.

@article{Vogel2011PhotoionizationCW,
  title={Photoionization cross-section weighted DFT simulations as promising tool for the investigation of the electronic structure of open shell metal-phthalocyanines.},
  author={Michael William Vogel and Felix T Schmitt and Jens Sauther and Benedikt Baumann and Anna Altenhof and Stefan Lach and Christiane Ziegler},
  journal={Analytical and bioanalytical chemistry},
  year={2011},
  volume={400 3},
  pages={673-8}
}
The valence band structure of different metal-phthalocyanines was investigated by comparing ultraviolet photoelectron spectra at different excitation energies with simulated spectra that take the different photoionization cross-sections at these energies into account. The Kohn-Sham eigenvalue spectra, derived from density functional theory calculations… CONTINUE READING