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Interatomic interactions in density functional theory (1986)

Vela, Alberto ; Cedillo, Andrés ; Gázquez, José L.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 29 (1986), S. 937-948

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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: The concept of an atom in a molecule in the context of density functional theory is used to analyze different levels of approximation to the description of interatomic interactions. Such an approach strongly suggests the use of Kohn-Sham atomic densities as an alternative to Hartree-Fock atomic densities in the electron gas model of Gordon and Kim. The results for rare gases and ionic crystals show that both densities lead to similar results.

Additional Material: 3 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560290430

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