Quantum state-to-state dynamics of O+ + H2(ν = 0, j = 0) → OH+ (ν′, j′) + H reaction on a global potential energy surface

Abstract

The state-to-state quantum dynamics calculation for the reaction is implemented based on a global potential energy surface. The reaction probabilities, state-resolved integral and differential cross sections are obtained and discussed. Due to the existence of the potential well, the reaction probabilities exhibit obvious oscillating features. And as a typical system of heavy-light-light mass combination, this reaction is more conducive to the occurrence of the product rotational excitation. So when the products are mainly concentrated in and states, the distribution of the product rotational, rather than vibrational, state-resolved integral cross section shows an inversion phenomenon. Furthermore, because of the quantum interference of the rovibrational wave functions, the rotational resolution integral cross section of the product displays a multipeak structure, and this phenomenon becomes less obvious as the collision energy increases. Meanwhile, the total differential cross sections are found to be peaked both forwardly and backwardly, which indicates that there exists a complex-forming mechanism in the reaction. With the increase of collision energy, the feature of differential cross section is from the forward-backward scattering to the forward scattering.