E. Chamorro et al., Some relationships within the nonlocal (pair-site) chemical reactivity formalism of density functional theory, J CHEM PHYS, 113(24), 2000, pp. 10861-10866
General and exact relationships within the nonlocal (pair-site) reactivity
context are explicitly derived in the framework of density functional theor
y. The equations are expressed in terms of linear response functions and as
sociated kernels of the Fukui function and its derivatives with respect to
the electron number at constant external potential. It is shown that under
a local approximation for the general nonlocal pair-site kernels, the nonlo
cality character of the chemical response must appear only implicitly throu
gh the changes in the chemical potential of the system. In the framework of
a more general nonlocal reactivity theory, new relations can be written th
rough the incorporation of more spatial coordinates. The case of a three-si
te equation between Fukui functions has been explored. (C) 2000 American In
stitute of Physics. [S0021- 9606(00)30648-1].