Global, local and non-local reactivity descriptors in conceptual density functional theory
摘要
A comparative analysis between the procedure originally followed to establish the local hardness concept and a recent one based on a local chemical potential, defined within the grand canonical ensemble formalism, is done to get a better understanding of the main aspects involved in both procedures and to show that the local and non-local counterparts of global reactivity descriptors recently developed, constitute an excellent complement to analyze chemical reactivity within the framework of conceptual density functional theory.
Graphical abstractA comparative analysis between the procedure originally followed to establish the local hardness and the hardness kernel concepts and a recent one based on a local chemical potential, defined within the grand canonical ensemble formalism, is done. The original local softness and softness kernel remain unchanged.