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Electronic excited states of conjugated cyclic ketones and thioketones: A theoretical study

Serrano-Andres, L; Pou-Amerigo, R; Fülscher, Markus P LU and Borin, AC (2002) In Journal of Chemical Physics 117(4). p.1649-1659
Abstract
Absorption spectra of a series of cyclic conjugated ketones and thioketones have been computed at the multiconfigurational second-order multistate perturbation level of theory, the CASSCF/MS-CASPT2 method. Excitation energies, transition dipole moments, oscillator strengths, and static dipole moments are reported and discussed for excited states with energies lower than approximate to7-8 eV. The main bands of the spectra have been assigned and characterized in most cases for the first time. The spectroscopy of the different systems is compared in detail. Thioketones in particular have low-energy and intense pipi* transitions which suggest corresponding enhanced nonlinear molecular optical properties. Additionally, some of the methods used... (More)
Absorption spectra of a series of cyclic conjugated ketones and thioketones have been computed at the multiconfigurational second-order multistate perturbation level of theory, the CASSCF/MS-CASPT2 method. Excitation energies, transition dipole moments, oscillator strengths, and static dipole moments are reported and discussed for excited states with energies lower than approximate to7-8 eV. The main bands of the spectra have been assigned and characterized in most cases for the first time. The spectroscopy of the different systems is compared in detail. Thioketones in particular have low-energy and intense pipi* transitions which suggest corresponding enhanced nonlinear molecular optical properties. Additionally, some of the methods used to estimate these properties from spectroscopic data have been considered in order to analyze the main contributions to the nonlinear optical properties. (C) 2002 American Institute of Physics. (Less)
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author
organization
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type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Physics
volume
117
issue
4
pages
1649 - 1659
publisher
American Institute of Physics
external identifiers
  • wos:000176758200028
  • scopus:0037157968
ISSN
0021-9606
DOI
10.1063/1.1482706
language
English
LU publication?
yes
id
fa175e50-9f08-420f-8cab-3f83cd7b4779 (old id 333730)
date added to LUP
2007-11-13 14:42:30
date last changed
2017-02-12 03:24:05
@article{fa175e50-9f08-420f-8cab-3f83cd7b4779,
  abstract     = {Absorption spectra of a series of cyclic conjugated ketones and thioketones have been computed at the multiconfigurational second-order multistate perturbation level of theory, the CASSCF/MS-CASPT2 method. Excitation energies, transition dipole moments, oscillator strengths, and static dipole moments are reported and discussed for excited states with energies lower than approximate to7-8 eV. The main bands of the spectra have been assigned and characterized in most cases for the first time. The spectroscopy of the different systems is compared in detail. Thioketones in particular have low-energy and intense pipi* transitions which suggest corresponding enhanced nonlinear molecular optical properties. Additionally, some of the methods used to estimate these properties from spectroscopic data have been considered in order to analyze the main contributions to the nonlinear optical properties. (C) 2002 American Institute of Physics.},
  author       = {Serrano-Andres, L and Pou-Amerigo, R and Fülscher, Markus P and Borin, AC},
  issn         = {0021-9606},
  language     = {eng},
  number       = {4},
  pages        = {1649--1659},
  publisher    = {American Institute of Physics},
  series       = {Journal of Chemical Physics},
  title        = {Electronic excited states of conjugated cyclic ketones and thioketones: A theoretical study},
  url          = {http://dx.doi.org/10.1063/1.1482706},
  volume       = {117},
  year         = {2002},
}