Abstract
A simple semiempirical expression has been developed for estimating the effective non-integer vibrational index at dissociation, υD, in diatomic systems. The expression is given by,υD=1. 78349×Deωe-58,where the dissociation energy and the fundamental vibrational frequency must be expressed in the same units. This expression gives reliable results for a wide variety of ground electronic states of neutral systems, but underestimates the vibrational index for diatomic cations, most excited states and zero bond-order molecules. The expression is successful for electronic states that have a Birge-Sponer plot displaying a downward curvature as the dissociation limit is approached.
Original language | English |
---|---|
Pages (from-to) | 1-4 |
Number of pages | 4 |
Journal | Journal of Molecular Spectroscopy |
Volume | 286-287 |
Issue number | 1 |
DOIs | |
Publication status | Published - 2013 |
Keywords
- Birge-Sponer
- Dissociation limit
- Vibrational index
- Vibrational levels