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RESEARCH PRODUCT

A theoretical study of the electronic spectrum of styrene

Manuela MerchánBarry R SmithVicent Molina

subject

ChemistryGeneral Physics and AstronomyEnergy minimizationStyrenesymbols.namesakechemistry.chemical_compoundComputer Science::Systems and ControlExcited stateRydberg formulasymbolsSinglet statePhysical and Theoretical ChemistryPerturbation theoryTriplet stateAtomic physicsGround state

description

Abstract The electronic spectrum of styrene has been studied by using multiconfigurational second-order perturbation theory (CASPT2). The study includes geometry optimization of the ground state, the lowest triplet state, and the lowest singlet excited state. The covalent 2 1 A ′ state placed vertically at 4.34 eV is assigned to the first band. The 1 1 A ′→3 1 A ′ transition located at 4.97 eV is responsible for the second band. The most intense feature involves the 5 1 A ′ state, which is calculated to lie 6.19 eV above the ground state. The lowest singlet–singlet Rydberg transition (3s) is predicted to occur at 5.85 eV.

https://doi.org/10.1016/s0009-2614(99)00607-7