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 (DeltaN(R),{ DeltaQ(i)}i epsilonR) 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(ts)R) and regional transfer potentials (T(ts)R) 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.
Ordon
Piotr
P
Department of Microengineering, Kyoto University, Kyoto, 606-8501, Japan. piotr@kues.kyoto-u.ac.jp
Tachibana
Akitomo
A
D006838:Hydrocarbons / Q000737:chemistry; D008956:Models, Chemical; D015394:Molecular Structure
D006838:Hydrocarbons