ELECTRONIC SPECTRUM OF ANTHRACENE : AN AB-INITIO MOLECULAR ORBITAL CALCULATION COMBINED WITH A VALENCE BOND INTERPRETATION

@article{Zilberg1995ELECTRONICSO,
  title={ELECTRONIC SPECTRUM OF ANTHRACENE : AN AB-INITIO MOLECULAR ORBITAL CALCULATION COMBINED WITH A VALENCE BOND INTERPRETATION},
  author={Shmuel Zilberg and Yehuda Haas and Sason S. Shaik},
  journal={The Journal of Physical Chemistry},
  year={1995},
  volume={99},
  pages={16558-16565}
}
The properties of the two lowest excited singlet states of anthracene, S I ( 'BI J and S2(IB2J, and the first triplet state, T I (3B~u) , were calculated at the CIS/3-21G level of theory. The main structural changes are described, and the calculated vibrational levels are compared with available experimental data. The assignment of the two-photon observed transition at about 28 000 cm-' to the SZ state is confirmed, as well as some recent argon matrix vibronic bands (Wolf, J.; Hohlneicher, G… 

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