Dynamics of the proton transfer reaction O + H2 +(v = 0, j = 0) → OH+ + H on the ground 12A″ potential energy surface

Abstract

The dynamics of the exothermic complex-forming reaction O + H2 +(v = 0, j = 0) → OH+ + H has been studied by the quasi-classical trajectory method on a global ab initio potential energy surface for the ground state 12A″ fitted by Miguel Paniagua et al. [Phys. Chem. Chem. Phys. 2014, 16, 23594]. The reaction probabilities and integral cross-section (ICS) were calculated and compared with available theoretical results in the collision energy range of 0–1.0 eV. Differential cross-section (DCS) exhibits forwardbackward symmetry, indicating the domination of indirect mechanism. The complex-forming reaction mechanism is investigated in detail. The results show that the contribution of indirect trajectories to ICS and the lifetime of the intermediate complex are strongly dependent on the collision energy. Another reaction mechanism, i.e. direct reaction, also exists. However, it is suppressed in the whole collision energy range; as a result, its contribution to the reaction is negligible.