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A theoretical study of the electronic spectrum of thiophene

✍ Scribed by Luis Serrano-Andrés; Manuela Merchán; Markus Fülscher; Björn O. Roos

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
926 KB
Volume
211
Category
Article
ISSN
0009-2614

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✦ Synopsis

The electronic spectrum of thiophene has been studied using multiconfiguration second-order perturbation theory and extended AN0 basis sets. The calculations comprise four singlet valence excited states and the 3s3p3d Rydberg series. The lowest triplet states were included and some n-n* and n-ti states. The results have been used to assign the experimental spectrum below 8.0 eV, with a maximum deviation of about 0.1 eV for vertical transition energies. The calculations place the 2 'A, valence state at 5.33 eV, below the 1 'B, valence state at 5.72 eV, and the most intense valence transitions at 6.69 eV (3 'A,) and 7.32 eV (4 'B2) with oscillator strengths 0.19 and 0.39, respectively.

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