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
On testing diatomic vibration-rotation wavefunction for high levels
✍ Scribed by Hafez Kobeissi
- Publisher
- Elsevier Science
- Year
- 1985
- Tongue
- English
- Weight
- 391 KB
- Volume
- 61
- Category
- Article
- ISSN
- 0021-9991
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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
Differences between vibrational and rotational rehsation patterns disappex and similarities are reveaIed by\_trxtsforming from stite to er.ergy distributions\_ This IblIows from the constant state density of both osciilators and rotors and the exponential gap 1zw governing their relaxation A simple.
Franck-Condon factors and the R-centroids for a diatomic molecule [1-3].