Quasi-classical trajectory study of the dynamics of the H + H_2O reaction:differential cross-sections and product rotational polarization

摘要

Quasi-classical trajectory calculations for the H + H_2O->OH + H_2 reaction have been performed on the Ochoa-Clary potential energy surface[J.Phys.Chem.A 102(1998)]at 1.43 and 2.20 eV collision energies.Differential cross-sections,recoil energy distributions and product rotational polarizaiton (Polarization parameters and polarization-dependent differential cross-sections) have been obtained and compared with the existing experimental and the-oretical data obtained on different potential energy surfaces.A qualitative agreement between theory and experiment has been found.