Semiempirical calculations of singlet-triplet and triplet-triplet transitions

descriptionPublicationkeyboard_double_arrow_right Article 01 Jan 1969 English Publisher:Springer Science and Business Media LLCJournal:Theoretica Chimica Acta, volume 14, pages 426-428 (issn: 0040-5744, eissn: 1432-2234,

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Authors: J. Pancíř; R. Zahradník;

doi: 10.1007/bf00528243

Semiempirical calculations of singlet-triplet and triplet-triplet transitions

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Abstract

Semiempirical calculations of the PPP-type with optimum values of parameters (γ μμ=8.2 eV, β c=−2.5 eV) reproduce fairly well the singlet-triplet (S-T) and triplet-triplet (T-T) excitation energies and oscillator strengths with conjugated hydrocarbons of various structural types. The usefulness of this parametrization is shown with anthracene. Moreover, the applicability of the Huckel's N→V 1 energies for estimates of the S-T transitions is mentioned.

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Czech Academy of Sciences
Czech Republic
Czechoslovak Academy of Sciences
Czech Republic

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