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Bonding in alkali metal homonuclear diatomics
Author(s) -
Pelissier Michel,
Davidson Ernest R.
Publication year - 1984
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.560250411
Subject(s) - homonuclear molecule , generalized valence bond , modern valence bond theory , chemistry , orbital hybridisation , valence bond theory , alkali metal , valence (chemistry) , diatomic molecule , valence electron , molecular orbital theory , molecular orbital , atomic physics , atomic orbital , electron configuration , chemical bond , natural bond orbital , molecular orbital diagram , molecule , computational chemistry , electron , physics , density functional theory , ion , quantum mechanics , organic chemistry
An analysis of the factors that contribute to the stability of the bond between alkali metal atoms is made by using nonorthogonal configuration interaction. Beyond the orbital size, the overlap of the valence orbitals of one atom with the core orbitals of the other accounts for most of the difference between the hydrogen molecule and the alkali metal diatomics. It is shown that the valence bond description does not provide a satisfactory description in any case except for the hydrogen molecule, and valence electron correlation using the p ‐type valence orbitals is essential.