Quantum mechanical treatment of the collinear H + + H 2 system. The uncoupled system

Abstract

A fully converged close coupling study is performed of the collinear (H + + H 2) system on the lower potential energy surface. The surface is derived by the DIMZO (diatomic in molecules-zero overlap) method. Transition probabilities for the reactions: H + + H 2 (ν = 0, 1) → H 2 (ν′) + H +; ν′ = 0,..., 7 are given for a number of total energies in the range from 1 eV to 3 eV. It is found that for this energy region the transition ν = 0 → ν′ = 0 is the most preferential. This fact leads us to believe that addition of the upper surface will have a minor effect on the calculated probabilities of transitions from ν = 0 in the above-mentioned energy range.