A topological analysis of the proton transfer in the HF– and HCl–(OH)2 interactions

The potential energy surfaces for the electronic ground state of HF– and HCl–(OH)2 have been studied by MP2 method. The proton transfer, without activation energy, has been observed. The barrier height of the transferring proton decreases as the halogen center goes closer to the oxygen of (OH)2. From a topological point of view, it has been shown that the proton transfer from hydrogen halide to hydroxyl anion takes place through two-fold-catastrophes (formation of a dressed proton) along the reaction path. q 2004 Elsevier B.V. All rights reserved