ISSN:
1432-2234
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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 Hückel's N→V 1 energies for estimates of the S-T transitions is mentioned.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00528243
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