The problem of the determination of the vibration-rotation eigenvalue in diatomic molecules is considered. An eigenvalue equation totally independent from the eigenfunction is written for any potential, analytical or numerical. This equation uses uniquely the vibration-rotation canonical functions;
On the diatomic vibration–rotation eigenvalue problem
✍ Scribed by H. Kobeissi
- Book ID
- 104581677
- Publisher
- John Wiley and Sons
- Year
- 1986
- Tongue
- English
- Weight
- 103 KB
- Volume
- 29
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Accurate vibration-rotation eigenvalues E,, are sought for very high levels (up to dissociation) of a diatomic potential. The method used is the recent "eigenvalue equation" method [Kobeissi et al., J . Comput. Chem., 4, 218 (1983)l which dissociates the determination of the eigenvalue from that of
The determination of the vibration-rotation eigenvalues (for an electronic state of a diatomic molecule) is done using various algorithms, where the differential equation y" + Rr)y = 0 (with given initial values yo and y ; at an origin ro) is to be integrated, that is, to be replaced by a "convenien