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  • 1
    Electronic Resource
    Electronic Resource
    A local model for the hardness kernel and related reactivity parameters in density functional theory (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 6571-6575 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The local density approximation is used to construct a model for the reactivity parameters defined in density functional theory. Starting from a model for the hardness kernel, equations are derived to compute the softness kernel, local softness and local hardness, global softness and global hardness, the Fukui function and also the electric dipole polarizability. A very simple functional is used to test the equations in some atomic systems. The results are promising. Extensions and applications of the model are discussed. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470384
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