ABSTRACT
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Density functional theory (DFT) [1,2] is widely applied to evaluate atomic and molecular polarizabilities. The interested reader may consult, for instance, excellent
books [3,4] covering the main formal and technical aspects of this topic and its main applications to chemistry. Our purpose in this chapter is different: we emphasize the relations between the responses of a molecule to a potential and its chemical reactivity. After an elementary introduction to polarizabilities, we review the relations between atomic and molecular polarizabilities and DFT reactivity descriptors [5-8], namely the chemical hardnesses and softnesses [9-13], and the Fukui functions [14,15]. We also present new definitions and interpretations of these concepts starting from the first principles.
