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A theoretical study of the electronic spectra of pyridine and phosphabenzene

Lorentzon, J. LU ; Fülscher, M.P. LU and Roos, B.O. LU (1995) In Theoretica Chimica Acta 92. p.67-81
Abstract
The electronic excitation spectra of pyridine and phosphabenzene have
been studied using theoretical methods. The electronic states are
described by wave functions derived from second-order perturbation
theory based on multiconfigurational reference functions. The study
includes singlet and triplet valences excited states as well as a number
of Rydberg states. For both molecules the transition energies to the
two lowest π → π* excited singlet states are known from experiment and
reproduced with an accuracy of 0.15 eV or better, while then → π* transition energies are predicted with a somewhat uncertain error of about 0.2 eV. The calculations suggest the lowestn
→ π* transition detected... (More)
The electronic excitation spectra of pyridine and phosphabenzene have
been studied using theoretical methods. The electronic states are
described by wave functions derived from second-order perturbation
theory based on multiconfigurational reference functions. The study
includes singlet and triplet valences excited states as well as a number
of Rydberg states. For both molecules the transition energies to the
two lowest π → π* excited singlet states are known from experiment and
reproduced with an accuracy of 0.15 eV or better, while then → π* transition energies are predicted with a somewhat uncertain error of about 0.2 eV. The calculations suggest the lowestn
→ π* transition detected experimentally in pyridine corresponds to an
adiabatic transition. 43 electronic states have been determined in each
of the molecules. (Less)
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author
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organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Theoretica Chimica Acta
volume
92
pages
15 pages
publisher
Springer
external identifiers
  • scopus:0001919216
ISSN
0040-5744
DOI
10.1007/BF01134214
language
English
LU publication?
yes
id
94d4f802-2731-4f9d-a559-3d49834d399f
date added to LUP
2022-05-26 12:40:07
date last changed
2023-04-05 16:43:39
@article{94d4f802-2731-4f9d-a559-3d49834d399f,
  abstract     = {{The electronic excitation spectra of pyridine and phosphabenzene have <br>
been studied using theoretical methods. The electronic states are <br>
described by wave functions derived from second-order perturbation <br>
theory based on multiconfigurational reference functions. The study <br>
includes singlet and triplet valences excited states as well as a number<br>
 of Rydberg states. For both molecules the transition energies to the <br>
two lowest π → π* excited singlet states are known from experiment and <br>
reproduced with an accuracy of 0.15 eV or better, while the<i>n</i> → π* transition energies are predicted with a somewhat uncertain error of about 0.2 eV. The calculations suggest the lowest<i>n</i><br>
 → π* transition detected experimentally in pyridine corresponds to an <br>
adiabatic transition. 43 electronic states have been determined in each <br>
of the molecules.}},
  author       = {{Lorentzon, J. and Fülscher, M.P. and Roos, B.O.}},
  issn         = {{0040-5744}},
  language     = {{eng}},
  pages        = {{67--81}},
  publisher    = {{Springer}},
  series       = {{Theoretica Chimica Acta}},
  title        = {{A theoretical study of the electronic spectra of pyridine and phosphabenzene}},
  url          = {{http://dx.doi.org/10.1007/BF01134214}},
  doi          = {{10.1007/BF01134214}},
  volume       = {{92}},
  year         = {{1995}},
}