Planar study of the H2O+Cl collision: I Rotational and bending excitation of H2O in non-reactive scattering

Abstract

We report on preliminary results of a planar study of the H₂O+Cl collision. The rotational and bending excitation probabilities of the H₂O molecule are calculated for non-reactive scattering in the collision energy range: 0–2 eV. Along with the planar constraint, the two OH bond lengths are fixed at the equilibrium distances in the H₂O molecule. The present calculation involves the Born–Oppenheimer type separation between light and heavy nuclear motions. The hydrogenic wavefunctions, that describe the motion of the hydrogen atoms for fixed heavy nuclei distances, are functions of two angles related to the rotational and bending motions of H₂O. The potential energy curves of these wavefunctions suggest that the rotational excitation process depends weakly on the bending quantum number. This is confirmed by close-coupling calculations that also show that the bending excitation process is weak. The present work is a first step of a detailed study of the planar H₂O+Cl reactive collision.