Connection between nuclear and electronic Fukui functions beyond frontier molecular orbitals

Based on the relationship between average local ionization energy Ī(r) and electron affinity Ā(r) with electronic Fukui functions, i.e., f−(r) f+(r), respectively, in this paper, we establish a connection nuclear functions beyond frontier molecular orbitals. As consequence of connection, obtain expressions interpreted as variation nucleophilicity or electrophilicity (weighted by orbital functions) respect to displacements, which goes highest occupied orbital/or lowest unoccupied consideration. Furthermore, from considering approximation, derive terms atom-condensed imply locality chemical reactivity could be used study displacements. Finally, new way interpret function useful future related vibrations, internal rotations, bond dissociation, reaction along model coordinate, so on.