Theoretical characterization of the absorption spectra of phenanthrene and its radical cation
(2003) In Theoretical Chemistry Accounts 110(3). p.224-232- Abstract
- 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 phenanthrene 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.
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https://lup.lub.lu.se/record/294754
- author
- Gonzalez-Luque, R ; Serrano-Andres, L ; Merchan, M and Fülscher, Markus P LU
- organization
- publishing date
- 2003
- type
- Contribution to journal
- publication status
- published
- subject
- keywords
- absorption spectrum, complete-active-space second-order perturbation, theory, excited states
- in
- Theoretical Chemistry Accounts
- volume
- 110
- issue
- 3
- pages
- 224 - 232
- publisher
- Springer
- external identifiers
-
- wos:000186604300017
- scopus:0242490361
- ISSN
- 1432-881X
- DOI
- 10.1007/s00214-003-0470-2
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
- id
- 8fc88569-f703-4622-b0b2-3ece89721518 (old id 294754)
- date added to LUP
- 2016-04-01 15:49:52
- date last changed
- 2023-01-04 19:24:15
@article{8fc88569-f703-4622-b0b2-3ece89721518, abstract = {{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 phenanthrene 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.}}, author = {{Gonzalez-Luque, R and Serrano-Andres, L and Merchan, M and Fülscher, Markus P}}, issn = {{1432-881X}}, keywords = {{absorption spectrum; complete-active-space second-order perturbation; theory; excited states}}, language = {{eng}}, number = {{3}}, pages = {{224--232}}, publisher = {{Springer}}, series = {{Theoretical Chemistry Accounts}}, title = {{Theoretical characterization of the absorption spectra of phenanthrene and its radical cation}}, url = {{http://dx.doi.org/10.1007/s00214-003-0470-2}}, doi = {{10.1007/s00214-003-0470-2}}, volume = {{110}}, year = {{2003}}, }