An attempt was made to search for general relationships between higher order derivatives of a nuclear Fukui function with respect to the electron number at a constant external potential. These relationships were derived for the four Legendre transformed ensembles of DFT. The resulting relationships can be useful expressions to build up a more complete reactivity picture based on global, local, and nonlocal electronic and nuclear indexes.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry