A theoretical study of the electronic spectra of pyridine and phosphabenzene
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/94d4f802-2731-4f9d-a559-3d49834d399f
- author
- Lorentzon, J. LU ; Fülscher, M.P. LU and Roos, B.O. LU
- organization
- publishing date
- 1995-08
- 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}}, }