Magnitude of zero-point vibrational corrections to optical rotation in rigid organic molecules: a time-dependent density functional study.

@article{Mort2005MagnitudeOZ,
  title={Magnitude of zero-point vibrational corrections to optical rotation in rigid organic molecules: a time-dependent density functional study.},
  author={Brendan C. Mort and Jochen Autschbach},
  journal={The journal of physical chemistry. A},
  year={2005},
  volume={109 38},
  pages={8617-23}
}
The zero-point vibrational corrections (ZPVCs) to the optical rotation of 22 rigid organic molecules have been calculated using time-dependent density functional theory with the B3LYP hybrid functional. We outline an implementation for calculating ZPVCs that can be applied with a variety of quantum chemistry programs and methods. It is shown that the ZPVCs to optical rotation have a wide range of values and can be quite significant depending on the molecule. On average, it has been determined… CONTINUE READING