Self-consistent harmonic torsional frequencies
Abstract
It is shown that using the self-consistent harmonic approximation it is possible to give an analytical expression for the barrier height of one-top molecules, for which the tunneling effect is negligible, as a function of the experimental torsional frequency and the geometry. The barrier heights so calculated are in very good agreement with those obtained from microwave data.
- Publication:
-
Journal of Molecular Spectroscopy
- Pub Date:
- February 1976
- DOI:
- 10.1016/0022-2852(76)90291-5
- Bibcode:
- 1976JMoSp..59..209D