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Bonding in alkali metal homonuclear diatomics (1984)

Pelissier, Michel ; Davidson, Ernest R.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 25 (1984), S. 723-731

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: 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.

Additional Material: 3 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560250411

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