Determination of activation energy for H+H2 by potential-energy surface calculation

The study of the reaction path of the H + H-2 system was considered, the system consist of pairs of interacting hydrogen atoms. The energies of each pair of atoms (H-2) and the triatomic system (H-3) were calculated by means of the Heitler, London and Sato equations. We developed a calculation method that allowed us to obtain a mesh of potential energy values based on the interatomic distances, and with the aid of computer software we obtained a potential energy surface. This procedure provided the reaction path in energetic terms from the reagents to products. We found that the value of the activation energy is close to the experimental value and to those values obtained by quantum ab-initio calculations.