6533b7d0fe1ef96bd125acfa
RESEARCH PRODUCT
An ab initio study of the low-lying 1 A′ electronic states of indene
Luis Serrano-andrésAntonio Carlos Borinsubject
Valence (chemistry)Absorption spectroscopyChemistryAb initioCondensed Matter PhysicsBiochemistrychemistry.chemical_compoundExcited stateSinglet statePhysical and Theoretical ChemistryIndeneAtomic physicsSpectroscopyExcitationdescription
Abstract The electronic absorption spectrum of indene in the region of the lowest-lying valence π → π * singlet excited states was studied using multi-configurational second-order perturbation theory through the CASPT2 formalism. Four 1 A′ states were found to be the most important for describing the excitation spectrum up to 6.8 eV. Their transition energies (oscillator strengths in parentheses) were computed to be: 4.46 eV (0.0004), 5.02 eV (0.175), 6.14 eV (0.221), and 6.36 eV (0.434). These states can be labelled and described as the four Platt states of indene: 1 L a , 1 L b , 1 B b , and 1 B a , respectively. This description of the spectrum explains the experimental observations better than previous theoretical investigations.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1999-05-01 | Journal of Molecular Structure: THEOCHEM |