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Theoretical study of the electronic spectrum of all-trans-1,3,5,7-octatetraene
Department of Theoretical Chemistry, Lund University.ORCID iD: 0000-0001-7567-8295
1993 (English)In: The journal of physical chemistry, ISSN 0022-3654, Vol. 97, no 37, 9360-9368 p.Article in journal (Refereed) Published
Abstract [en]

Ab initio calculations have been performed for the electronic spectrum of all-trans-1,3,5,7-octatetraene including geometry optimizations for the ground and low-lying valence excited singlet states at the complete active space self-consistent-field level. Excitation energies have been calculated using multiconfigurational second-order perturbation theory (CASPT2). Computed excitation energies for the valence and a number of low-lying Rydberg excited singlet and triplet states make possible confident assignments of the main features reported in the experimental spectra. The computed vertical and nonvertical excitations and the fluorescence maxima confirm the suggested presence of the 2(1)A(g) valence state below the 1 1B(u) optically allowed state, as is the characteristic for the longer polyenes. The agreement is within 0.05 eV for all excitation energies where comparison with experimental data is possible.

Place, publisher, year, edition, pages
1993. Vol. 97, no 37, 9360-9368 p.
National Category
Chemical Sciences
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URN: urn:nbn:se:uu:diva-143942DOI: 10.1021/j100139a018ISI: A1993LY47200018OAI: oai:DiVA.org:uu-143942DiVA: diva2:394325
Available from: 2011-02-02 Created: 2011-01-25 Last updated: 2015-01-08Bibliographically approved

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Lindh, Roland

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