Accurate three-dimensional quantum scattering studies of long-lived resonances for the reaction He+H+2→HeH++H

Abstract

The adiabatically adjusting principal-axis hyperspherical (APH) formulation of Pack and Parker for quantum reactive scattering in three dimensions (3D) is used to obtain converged results for the reaction of helium with H+2 (v=1–4) for total angular momentum J=0. The ab initio potential energy surface computed by McLaughlin and Thompson and fitted by Joseph and Sathyamurthy is utilized for the HeH+2 interaction potential. The predicted energy dependence of the accurate 3D state-to-state reaction probabilities show clear evidence for quantum resonances. These resonances are even more numerous than those reported earlier for reduced dimensionality studies of this reaction. The calculated time delays for several of these resonances are found to be over 1 ps. Bending corrected rotating linear model (BCRLM) studies of this same reaction are also reported. These results provide useful insight in sorting out the nature and contribution of the resonances found in the 3D studies.