Advanced

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

Gonzalez-Luque, R; Serrano-Andres, L; Merchan, M and Fülscher, Markus P LU (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.
Please use this url to cite or link to this publication:
author
organization
publishing date
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
id
8fc88569-f703-4622-b0b2-3ece89721518 (old id 294754)
date added to LUP
2007-09-03 11:37:54
date last changed
2018-01-07 08:49:28
@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},
  keyword      = {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},
  volume       = {110},
  year         = {2003},
}