Quasi-classical trajectory study of the dynamics of the H+H 2O reaction: differential cross-sections and product rotational polarization

Abstract

Quasi-classical trajectory calculations for the H+ H 2 O → OH+ H 2 reaction have been performed on the Ochoa–Clary potential energy surface [J. Phys. Chem. A 102 (1998) 9631] at 1.43 and 2.20 eV collision energies. Differential cross-sections, recoil energy distributions and product rotational polarization (polarization parameters and polarization-dependent differential cross-sections) have been obtained and compared with the existing experimental and theoretical data obtained on different potential energy surfaces. A qualitative agreement between theory and experiment has been found.