Application of time-dependent density functional theory to electron-vibration coupling in benzene

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dc.creatorSchnell, A.
dc.creatorBertsch, G. F.
dc.creatorYabana, K.
dc.date2000-11-01
dc.date.accessioned2026-07-07T05:44:59Z
dc.date.available2026-07-07T05:44:59Z
dc.descriptionOptical properties of symmetry-forbidden pi-pi transitions in benzene are calculated with the time-dependent density functional theory (TDDFT), using an adiabatic LDA functional. Quantities calculated are the envelopes of the Franck-Condon factors of the vibrationally promoted transitions and the associated oscillator strengths. The strengths, which span three orders of magnitude, are reproduced to better than a factor of two by the theory. Comparable agreement is found for the Franck-Condon widths. We conclude that rather detailed information can be obtained with the TDDFT and it may be worthwhile to explore other density functionals.
dc.description9 pages, Latex, with 4 figures
dc.identifierhttps://arxiv.org/abs/physics/0011001
dc.identifierhttp://arxiv.org/abs/physics/0011001
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/83856
dc.subjectChemical Physics
dc.titleApplication of time-dependent density functional theory to electron-vibration coupling in benzene
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