0000000000650528

AUTHOR

María D. Gómez-jiménez

showing 1 related works from this author

A theoretical study of the low-lying excited states of thieno[3,4-b]pyrazine

2009

The low-lying electronic excited states of thieno[3,4-b]pyrazine have been studied using the multiconfigurational second-order perturbation CASPT2 theory with extended atomic natural orbital basis sets. The CASPT2 results allow for a full interpretation of the electronic absorption and emission spectra and provide valuable information for the rationalization of the experimental data. The nature, position, and intensity of the spectral bands have been analyzed in detail. A preliminary comparative study of the ground-state geometry of thieno[3,4-b]pyrazine has been performed at the coupled cluster single and doubles and density functional theory levels using a variety of correlation-consisten…

PyrazineOrganic compounds perturbation theoryUNESCO::FÍSICAGeneral Physics and AstronomySpectral bandsRydberg statesFluorescenceGround statesCoupled cluster calculations ; Density functional theory ; Fluorescence ; Ground states ; Organic compounds perturbation theory ; Rydberg stateschemistry.chemical_compoundCoupled clusterchemistryCoupled cluster calculations:FÍSICA [UNESCO]Excited stateDensity functional theoryMoietyDensity functional theoryEmission spectrumPhysical and Theoretical ChemistryAtomic physicsGround state
researchProduct