Chiroptical properties from time-dependent density functional theory . I . Circular dichroism spectra of organic molecules

@inproceedings{Autschbacha2002ChiropticalPF,
  title={Chiroptical properties from time-dependent density functional theory . I . Circular dichroism spectra of organic molecules},
  author={Jochen Autschbacha and Tom Zieglerb and Stan J. A. van Gisbergen and Evert Jan Baerends},
  year={2002}
}
We report the implementation of the computation of rotatory strengths, based on time-dependent density functional theory, within the Amsterdam Density Functional program. The code is applied to the simulation of circular dichroism spectra of small and moderately sized organic molecules, such as oxiranes, aziridines, cyclohexanone derivatives, and helicenes. Results agree favorably with experimental data, and with theoretical results for molecules that have been previously investigated by other… CONTINUE READING
19 Citations
1 References
Similar Papers

Citations

Publications citing this paper.
Showing 1-10 of 19 extracted citations

References

Publications referenced by this paper.

Go ̈ rling , and N . Ro ̈ sch

  • A.
  • J . Chem . Phys .
  • 1996

Similar Papers

Loading similar papers…