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On testing difference equations for the diatomic eigenvalue problem

✍ Scribed by Hafez Kobeissi; Majida Kobeissi; Ali El Hajj

Publisher
John Wiley and Sons
Year
1988
Tongue
English
Weight
534 KB
Volume
9
Category
Article
ISSN
0192-8651

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✦ Synopsis

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 "convenient" difference equation (DE). The best known are those of: Numerov (N), Runge-Kutta (RK), and the Taylor series expansion (TS).

Each algorithm is commonly associated with an "appropriate" DE, and the conventional comparisons of algorithms and/or DE are often misleading. This work compares different DE used in the same algorithm for the same potential and with the same tests.

πŸ“œ SIMILAR VOLUMES

On the diatomic vibration–rotation eigen
On the diatomic vibration–rotation eigenvalue equation: Highly accurate results for high levels
✍ Mounzer Dagher; Hafez Kobeissi πŸ“‚ Article πŸ“… 1984 πŸ› John Wiley and Sons 🌐 English βš– 337 KB

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