Application of the time-dependent local-density approximation to conjugated molecules

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dc.creatorYabana, K.
dc.creatorBertsch, G. F.
dc.date1998-08-12
dc.date.accessioned2026-07-07T05:56:20Z
dc.date.available2026-07-07T05:56:20Z
dc.descriptionThe time-dependent local-density approximation (TDLDA) is applied to the optical response of conjugated carbon molecules in the energy range of 0-30 eV, with calculations given for carbon chains, polyenes, retinal, benzene and C_60. The major feature of the spectra, the collective pi-pi* transition, is seen at energies ranging from below 2 to 7 eV, and is reproduced by the theory to a few tenths of an eV with a good account of systematic trends. However, there is some indication that TDLDA predicts too much fragmentation of the strength function in large molecules. Transition strengths are reproduced with a typical accuracy of 20%. The theory also predicts a broad absorption peak in the range 15-25 eV, and this feature agrees with experiment in the one case where quantitative data is available (benzene).
dc.description36 pages including 13 Postscript figures
dc.identifierhttps://arxiv.org/abs/physics/9808015
dc.identifierhttp://arxiv.org/abs/physics/9808015
dc.identifierInt. J. Quantum Chem. 75 (1999) 55
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/87569
dc.subjectAtomic and Molecular Clusters
dc.subjectChemical Physics
dc.titleApplication of the time-dependent local-density approximation to conjugated molecules
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