The Phototoxicity of Polycyclic Aromatic Hydrocarbons: A Theoretical Study of Excited States and Correlation to Experiment

@article{Betowski2002ThePO,
  title={The Phototoxicity of Polycyclic Aromatic Hydrocarbons: A Theoretical Study of Excited States and Correlation to Experiment},
  author={Leon D. Betowski and Mark Enlow and Lee Riddick},
  journal={Computers & chemistry},
  year={2002},
  volume={26 4},
  pages={371-7}
}
Investigators using models to determine the phototoxic effects of sunlight on polycyclic aromatic hydrocarbons (PAHs) have invoked the excited states of the molecule as important in elucidating the mechanism of these reactions. Energies of actual excited states were calculated for ten PAHs by several ab initio methods. The main method used for these calculations was the Configuration Interaction approach, modeling excited states as combinations of single substitutions out of the Hartree-Fock… CONTINUE READING
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