The intersecting-state model: a link between molecular spectroscopy and chemical reactivity

The intersecting-state model is applied to calculate the energy barriers an d rates of atom transfers, 5(N)2 reactions, proton transfers and electron t ransfers, including electron transfer at the metal-electrolyte interface. T he calculated rates are usually within one order of magnitude of the experi mental ones. These applications of the model reveal the main factors that i nfluence the rates of these chemical reactions. The structural and electron ic properties of reactants that are used in the calculations are the reacti on energy, the hypervalency at the transition state, the bond lengths and f or constants of the reactive bonds. (C) 2001 Elsevier Science B.V. All righ ts reserved.