
doi: 10.1063/1.3239503
pmid: 19791865
New Fukui functions have been derived within the conceptual density functional theory by the analysis of the polarization effect of a system in static electric field. Resulting Fukui functions accurately reproduce the global softness and electronic dipolar polarizability; they meet the condition ∫[f(r)/r]dr=−(∂μ/∂Z)N and lead to very reasonable values of the global hardness for atoms for the group of 29 main group elements. Computational clarity makes the new Fukui functions a promising tool in studies of molecular reactivity.
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