Theoretical characterization of the absorption spectra of phenanthrene and its radical cation
Autor: | Remedios González-Luque, Luis Serrano-Andrés, Manuela Merchán, Markus P. Fülscher |
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Rok vydání: | 2003 |
Předmět: | |
Zdroj: | Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 110:224-232 |
ISSN: | 1432-2234 1432-881X |
Popis: | 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. |
Databáze: | OpenAIRE |
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