Electronic states of the benzene dimer: A simple case of complexity
K. Diri and A.I. Krylov
J. Phys. Chem. A 116, 653 – 662
Electronic structure calculations of the excited states of the benzene dimer
using equation-of-motion coupled-cluster method are reported. The calculations
reveal large density of electronic states including multiple valence,
Rydberg and mixed Rydberg-valence states.
The calculations of the oscillator strengths
for the transitions between the excimer state and other excited states
allowed us to identify the target state responsible for the excimer absorption
as the E1u state of a mixed Rydberg-valence character
at 3.04 eV above the excimer (11B1g).
Although at D6h, the 11B1g to E1u
small geometric displacements (to D2h)
that have negligible effect on excitation energy
split this degenerate state into the dark (4B3u) and bright
components (oscillator strength of 0.3).
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Computational studies of electronically excited and open-shell species: Jahn-Teller systems, radicals, diradicals and triradicals