Computational Chemistry and Molecular Modeling
Atomic, Molecular and Optical Physics
Wiley InterScience Backfile Collection 1832-2000
Chemistry and Pharmacology
The selected valence electron closed-shell MO theory of Pohl, Rein, and Appel has been modified with a view to accurately determining the potential energy curves and related spectroscopic quantities of alkali metal diatomics. Binding energies -De equilibrium internuclear distances re, vibrational force constants ke, and dipole moments μbond have been calculated by this method. For the determination of ke, however, use has been made of three different formulas. The calculated potential energy curves have been fitted to a semiempirical potential function constructed in terms of De, re, and ke and then following the Woolley and Dunham method, the harmonic force constants le, me, ne, and oe, the vibrational-rotational coupling constants αe, the vibrational anharmonicity constants wexe, and two other second order spectroscopic constants, viz., βe and γe, have been calculated with the potential function. The computed results have been compared with experiments wherever the latter are available and it has been observed that these results are in very good agreement with experiment.
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