Physics – Chemical Physics
Scientific paper
2000-11-01
Physics
Chemical Physics
9 pages, Latex, with 4 figures
Scientific paper
Optical 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.
Bertsch George F.
Schnell Anneliese
Yabana Kazuhiro
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