6533b854fe1ef96bd12ade31
RESEARCH PRODUCT
Theoretical characterization of the absorption spectra of phenanthrene and its radical cation
Remedios González-luqueLuis Serrano-andrésManuela MerchánMarkus P. FülscherMarkus P. Fülschersubject
chemistry.chemical_compoundRadical ionAbsorption spectroscopyChemistryExcited stateTheoretical chemistryPhysics::Chemical PhysicsPhysical and Theoretical ChemistryAtomic physicsPhenanthreneSpectral lineExcitationdescription
The vertical absorption spectra of phenanthrene and its radical cation have been studied theoretically by means of a multiconfigurational second-order perturbation approach. Singlet-singlet transition energies and oscillator strengths, and singlet-triplet excitation energies have been studied in the absorption spectrum of phenanthrene up to 6 eV. The absorption spectrum of the pehnanthrene radical cation has been computed up to 3.4 eV. The results obtained confirm previous assignments and also lead to new interpretations of the main features of the spectra of these systems.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2003-10-01 | Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) |