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.
Bomble
Yannick J
YJ
Department of Chemistry, Institute for Theoretical Chemistry, The University of Texas at Austin, Austin, Texas 78712, USA.
Sattelmeyer
Kurt W
KW
Stanton
John F
JF
Gauss
Jürgen
J