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

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

1998-08-12

arxiv.org/abs/physics/9808015v1

Int. J. Quantum Chem. 75 (1999) 55

Physics

Atomic and Molecular Clusters

36 pages including 13 Postscript figures

Scientific paper

The 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).

Affiliated with

Also associated with

No associations

Rating

Application of the time-dependent local-density approximation to conjugated molecules does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Application of the time-dependent local-density approximation to conjugated molecules, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Application of the time-dependent local-density approximation to conjugated molecules will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-292888