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RESEARCH PRODUCT
A theoretical study of the electronic spectrum of thiophene
Manuela MerchánLuis Serrano-andrésBjörn O. RoosMarkus P. Fülschersubject
Valence (chemistry)Electronic correlationOscillator strengthChemistryGeneral Physics and AstronomyConfiguration interactionMolecular electronic transitionsymbols.namesakeComputational chemistryExcited stateRydberg formulasymbolsPhysical and Theoretical ChemistryAtomic physicsRydberg statedescription
Abstract The electronic spectrum of thiophene has been studied using multiconfiguration second-order perturbation theory and extended ANO basis sets. The calculations comprise four singlet valence excited states and the 3s3p3rd Rydberg series. The lowest triplet states were included and some n-π* and n-σ* states. The results have been used to assign the experimental spectrum below 8.0 eV, with a maximum deviation of about 0.1 eV for vertical transition energies. The calculations place the 2 1A1 valence state at 5.33 eV, below the 1 1B2 valence state at 5.72 eV, and the most intense valence transitions at 6.69 eV (3 1A1) and 7.32 eV (4 1B2) with oscillator strengths 0.19 and 0.39, respectively.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1993-08-01 | Chemical Physics Letters |