Chapter 1 Chemical reactivity and the shape function

摘要: Abstract Conceptual density functional theory (DFT) offers an elegant way to predict and interpretthe outcome of a chemical reaction in terms the properties reactants. The interest are usually response functions with respect perturbations, perturbations greatest being changes external potential, number electrons,... capturing essential characteristics relevant reactive agent. Within DFT, electron function ρ(r) has always been considered as (simplest) carrier information on system. In recent years, however, shape function, σ(r) (defined ρ(r)/N, i.e. per particle; N electrons), invoked even simpler characterizing given this contribution, reviewed. Its importance for understanding molecular structure reactivity is highlighted, linking variations more conventional descriptors DFT providing explicit methods describing using only. Applications field atomic similarity analysis given, function-based analogue Mezey's holographic theorem discussed.