On the vertical excitation energy of cyclopentadiene

The vertical excitation energy for the lowest valence pi-->pi* transition of cyclopentadiene is investigated. Using a combination of high-level theoretical methods and spectroscopic simulations, the vertical separation at the ground state geometry is estimated to be 5.43+/-0.05 eV. This value is intermediate between those calculated with coupled-cluster and multireference perturbation theory methods and is about 0.13 eV higher than the observed maximum in the absorption profile. (C) 2004 American Institute of Physics.