Dynamics of H(D) + O3 reactions on a double many-body expansion potential-energy surface for ground state HO3

Abstract

We present a detailed dynamics and kinetics study of the title reactions over the range of translational energies, 1.448 ⩽ E _t /kJ mol ⁻¹ ⩽ 72.363, which is sufficient to give thermal rate coefficients for the temperatures covered by the available experimental measurements. All calculations employed the quasi-classical trajectory method and a previously reported double many-body expansion potential-energy surface for ground state HO ₃ . The agreement with the experimental thermal rate coefficients is good, although it is only moderate for the vibrational energy distribution in the product HO molecules.