Theoretical characterization of the absorption spectra of phenanthrene and its radical cation

Autor:	Remedios González-Luque, Luis Serrano-Andrés, Manuela Merchán, Markus P. Fülscher
Rok vydání:	2003
Předmět:	chemistry.chemical_compound Radical ion Absorption spectroscopy Chemistry Excited state Theoretical chemistry Physics::Chemical Physics Physical and Theoretical Chemistry Atomic physics Phenanthrene Spectral line Excitation
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
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::9e4ef740eff9ba322787cd1a51cb9398 https://doi.org/10.1007/s00214-003-0470-2 Zobrazit plný text záznamu Plný text ve formátu PDF