On the interaction between the H atom and the HCl molecule

The reaction between the H atom and the HCl molecule was investigated using a semiempirical method of quantum chemistry, UHF-MNDO as well as the ab-initio type method, the chemical process being studied in its evolution from reactants to products - dynamical aspects - and a reaction mechanism was suggested. The modification of the molecular geometry of the system and the variation of some indices of chemical reactivity along the minimum energy path were presented. The potential energy surface (PES) of the investigated system was obtained. The analysis of the PES showed the existence of two reactive channels, i.e. H 2 + Cl and HCI + H, depending on the geometry of the reactant system. The results obtained for this reaction using our type of calculations are in good agreement with those reported in the literature.