Product rotational angular momentum polarization in the reaction O(1D2)+H2→OH+H

Abstract

The stereodynamics of the title reaction on two ab initio versions of the ground (A′) state potential energy surface, and one version of the excited (A″) state potential surface, have been studied in detail using quasi-classical trajectory methods. The calculations were carried out at a collision energy of 0.1 eV (≡9.6 kJ mol⁻¹). The polarizations of the reagent and product orbital angular momenta (l and l′), and of the product rotational angular momenta (j′) in the (k,k′) scattering frame were found to be very sensitive to the OH(v′,j′) rovibrational product state, and to the choice of potential energy surface employed. Differences in the angular momentum polarization with potential energy surface are traced to differences in microscopic reaction mechanism. State resolved orientation and alignment of the OH product rotational angular momentum are shown to be potential keys to understanding the dynamics on the attractive ground state surface, and to elucidating the degree of involvement of excited electronic state surfaces.