Artículo de revista
Reactivity indices and response functions in density functional theory
Journal of Molecular Structure: THEOCHEM, Volumen 433, Issue 1-3, 2018, Pages 113-118
The hardness and softness quantities defined in density functional theory are discussed. A new scheme to calculate the hardness and softness hierarchies without resorting to the finite difference approximation is outlined. It is based in the relationship between the hardness and softness kernels and the linear response functions. As an example, the reactivity indices are extracted from an approximated model for the linear response function. © 1998 Published by Elsevier Science B.V. All rights reserved.