A realistic double many-body expansion (DMBE) potential energy surface for ground-state O3from a multiproperty fit toab initiocalculations, and to experimental spectroscopic, inelastic scattering, and kinetic isotope thermal rate data

A new single-valued potential energy surface is reported for the ground electronic state of ozone from the double many-body expansion (DMBE) method. The parameters appearing in the DMBE formalism are determined from a multiproperty analysis using ab initio energies, and experimental data from spectroscopic, incomplete total scattering cross section, and kinetic thermal rate measurements. Based on this new surface, thermal rate coefficients for the 18O + 16O2 → 18O16O + 16O isotope exchange reaction are also reported over the temperature range 300 < T < 2000 K from the quasi-classical trajectory method.