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Selected valence electron SCF MO calculations on alkali metal diatomics
Author(s) -
Mohammad S. Noor
Publication year - 1977
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560120505
Subject(s) - anharmonicity , diatomic molecule , chemistry , atomic physics , potential energy , valence electron , alkali metal , force constant , dipole , coupling constant , valence (chemistry) , electron , physics , molecule , quantum mechanics , organic chemistry
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 − D e equilibrium internuclear distances r e , vibrational force constants k e , and dipole moments μ bond have been calculated by this method. For the determination of k e , 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 D e , r e , and k e and then following the Woolley and Dunham method, the harmonic force constants l e , m e , n e , and o e , the vibrational‐rotational coupling constants α e , the vibrational anharmonicity constants w e x e , and two other second order spectroscopic constants, viz., β e and γ e , 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.