Nuclear reactivity indices within regional density functional theory
Regional chemical potential valueS-mu (R) have been obtained with the use of nuclear reactivity indices. Perturbational formulae use values of reactivity indices of isolated molecular fragments. The changes of the parameters (Delta N-R,{Delta Q(i)}(i epsilon R)) within each fragment determine the value of the regional chemical potential after a chemical reaction. The computational scheme has been tested numerically along the chemical reaction path. We have studied a set of chemical reactions to obtain regional chemical potentials (mu(R)(ts)) and regional transfer potentials (tau(R)(ts)) for transition states of the following chemical reactions: HF + CO = HFCO, HCl + CO = HClCO, HF + SiO = HFSiO and HF + GeO = HFGeO. The results are reasonable and encouraging. Values of these indices show the possible reactivity directions of the transition states examined.
nuclear reactivity indices transition state regional dft