On the magnetic circular dichroism of benzene. A density-functional study.

  title={On the magnetic circular dichroism of benzene. A density-functional study.},
  author={Jakub Kaminsk{\'y} and Jan Kř{\'i}{\vz} and Petr Bouř},
  journal={The Journal of chemical physics},
  volume={146 14},
Spectroscopy of magnetic circular dichroism (MCD) provides enhanced information on molecular structure and a more reliable assignment of spectral bands than absorption alone. Theoretical modeling can significantly enhance the information obtained from experimental spectra. In the present study, the time dependent density functional theory is employed to model the lowest-energy benzene transitions, in particular to investigate the role of the Rydberg states and vibrational interference in… 
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