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On the diatomic vibration–rotation eigenvalue equation: Highly accurate results for high levels

✍ Scribed by Mounzer Dagher; Hafez Kobeissi

Publisher
John Wiley and Sons
Year
1984
Tongue
English
Weight
337 KB
Volume
5
Category
Article
ISSN
0192-8651

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✦ Synopsis

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 eigenfunction. A new mathematical formulation for any numerical potential is presented, which reduces the problem to the use of a single recurrent formula. A numerical application to the model potential used by Cashion [ J . Chem. Phys., 39, 1872 (1963)], up to v = 23, gives results equal to the exact eigenvalues to approximately cm-'. Another application to the model potential used by Johnson [ J . Chem. Phys., 67, 4086 (1977)], up to v = 60, gives similar results.

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Highly accurate vibration–rotation Franc
Highly accurate vibration–rotation Franck–Condon factors for high levels
✍ Mounzer Dagher; Hafez Kobeissi 📂 Article 📅 1985 🏛 John Wiley and Sons 🌐 English ⚖ 606 KB

Highly accurate vibration-rotation Franck-Condon factors g a b , for a transition between two diatomic electronic states (a) and (b), are sought. When the potentials of states (a) and (b) are of the RKR type, the computation of gab is reduced to that of Franck-Condon integral P b ( i ) = t+' $a(r)$b