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RESEARCH PRODUCT
On the vertical excitation energy of cyclopentadiene
Jürgen GaussKurt W. SattelmeyerJohn F. StantonYannick J. Bomblesubject
chemistry.chemical_compoundValence (chemistry)CyclopentadieneChemistryExcited stateTheoretical methodsGeneral Physics and AstronomyPhysical and Theoretical ChemistryAtomic physicsGround stateQuantum chemistryExcitationSpectral linedescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2004-09-09 | The Journal of Chemical Physics |