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Saturation of the optical band gap and properties of five-membered heteroaromatic oligomers
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1998 (English)In: Journal of Physical Chemistry B, ISSN 1089-5647, Vol. 102, no 10, 1710-1712 p.Article in journal (Refereed) Published
Abstract [en]

The saturation behavior of the optical band gap and dynamic (hyper)polarizabilities of five-membered heteroaromatic oligomers - oligothiophene, oligofuran and oligopyrrole - has been studied by means of ab initio response theory in the random phase approximation. The calculated optical band gap for the oligomers and the extrapolated band gap for the polymers are found to be within 0.2 eV of available experimental data. The calculated saturation lengths of the band gaps are in good agreement with experimental determinations. The saturation of the polarizabilities is found to be slower than that of the band gaps, especially when dispersion is taken into account. The calculations indicate that previous experimental observation of fast convergence of the optical properties of oligothiophenes may be due to disorder in the samples.

Place, publisher, year, edition, pages
1998. Vol. 102, no 10, 1710-1712 p.
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-198837ScopusID: 2-s2.0-0000574163OAI: oai:DiVA.org:kth-198837DiVA: diva2:1058596
Note

References: Thienpont, H., Rikken, G.L.J.A., Meijer, E.W., Ten Hoeve, W., Wynberg, H., (1980) Phys. Rev. Lett., 65, p. 214; Mukamel, S., Tahahashi, A., Wang, H.X., Chen, G., (1994) Science, 266, p. 250; Brédas, J.L., Adant, C., Tackx, P., Persoons, A., (1994) Chem. Rev., 94, p. 243; Hurst, G.J.B., Dupois, M., Clementi, E., (1988) J. Chem. Phys., 89, p. 385; Luo, Y., Ågren, H., Koch, K., Jørgensen, P., Helgaker, T., (1995) Phys. Rev. B, 51, p. 14949; Kirtman, B., Toto, J., Robins, K., Hasan, M., (1995) J. Chem. Phys., 102, p. 5350; Lu, D., Marten, B., Ringnalda, M., Friesner, R.A., Goddard III, W.A., (1996) Chem. Phys. Lett., 257, p. 224; Ruud, K., Jonsson, D., Norman, P., Ågren, H., Saue, T., Jensen, H.J.Aa., Dahle, P., Helgaker, T., J. Chem. Phys., , accepted; Hehre, W.J., Ditchfield, R., Pople, J.A., (1972) J. Chem. Phys., 56, p. 2257; Clark, T., Chandrasekhar, J., Schleyer, P.V.R., (1983) J. Comput. Chem., 4, p. 294; Dewar, M.J.S., Zoebisch, E.G., Healy, E.F., Stewart, J.J.P., (1985) J. Am. Chem. Soc., 107, p. 3902; Norman, P., Jonsson, D., Ågren, H., Dahle, P., Ruud, K., Helgaker, T., Koch, H., (1996) Chem. Phys. Lett., 253, p. 1; Helgaker, T., Jensen, H.J.Aa., Jørgensen, P., Olsen, J., Ågren, H., Bak, K.L., Bakken, V., Vahtras, O., DALTON, An Ab Initio Electronic Structure Program; Zhao, M., Bhanu, P., Prasad, P.N.J., (1988) Chem. Phys., 89, p. 5535; Luo, Y., Ågren, H., Stafström, S.J., (1994) Phys. Chem., 98, p. 7782; Luo, Y., Norman, P., Jonsson, D., Ågren, H., (1996) Mol. Phys., 89, p. 1409; Jonsson, D., Norman, P., Luo, Y., Ågren, H.J., (1996) Chem. Phys., 105, p. 581; Bredas, J.L., Scott, J.C., Yakushi, K., Street, G.B., (1984) Phys. Rev. B, 30, p. 1023; Zotti, G., Schiavon, G., Comisso, N., Berlin, A., Pagani, G., (1990) Synth. Met., 36, p. 337; Kaneto, K., Yoshino, K., Inuishi, Y., (1983) Solid State Commun., 46, p. 389; Chung, T.-C., Kasufman, J.H., Heeger, A.J., Wudl, F., (1984) Phys. Rev. B, 30, p. 702.  QCR 20170112

Available from: 2016-12-21 Created: 2016-12-21 Last updated: 2017-01-12Bibliographically approved

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