• DOI:10.1021/J100045A012
• Corpus ID: 29407203

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}
}

• S. Zilberg, Y. Haas, S. Shaik
• Published 1 November 1995
• Chemistry, Physics
• The Journal of Physical Chemistry

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. Chem. Phys. 1994, 181, 185). The calculation suggests some changes in the vibrational assignment, and correlation with the ground state vibrational modes shows that one b2u mode undergoes a large frequency increase upon electronic excitation to S 2 . This change is similar to that observed for Kekulk-type modes of benzene, naphthalene, and their derivatives. It is compatible with the notion that the n electrons of these molecules tend to distort the molecule to a KekulC structure.