Theoretical study of stereodynamics for the O(3P) + H2 → OH + H reaction

Abstract

This paper employs the quasi-classical trajectory calculations to study the influence of collision energy on the title reaction on the potential energy surface of the ground 3A′ triplet state developed by Rogers et al. (J. Phys. Chem. A 2000 104 2308). It calculates the product angular distribution of P(θr), P(ϕr) and P(θr, ϕr) which reflects vector correlation. The distribution P(θr) shows that product rotational angular momentum vectors j′ of the products are strongly aligned along the relative velocity direction k. The distribution of P(ϕr) implies a preference for left-handed product rotation in planes parallel to the scattering plane. Four different polarisation-dependent cross-sections are also presented in the centre-of-mass frame. Results indicate that OH is sensitively affected by collision energies of H2.