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

Vibrational Relaxation of Oxygen by O2–O Collision

“…Therefore, in this study, we first develop a potential model using molecular orbital method. 5) the remaining eight PESs have not been constructed yet. In calculations of the collision process performed so far, only the 1 1 A 0 PES has been used, assuming that contributions from the other eight PESs were negligible.…”

“…In calculations of the collision process performed so far, only the 1 1 A 0 PES has been used, assuming that contributions from the other eight PESs were negligible. 5) Therefore, in this study, calculations of the PESs using molecular orbital method are performed first, and then models that are necessary for calculating the molecular collision process on…”

Investigation of oxygen vibrational relaxation by quasi-classical trajectory method

“…In the work of [8], the QCT simulation of O 2 -O was performed using the three-body potential energy surface by [27]. The rates of transitions between initial rovibrational states and final vibrational states were obtained by summing contributions from any final rotational state, compatible with the final vibrational quantum number.…”

Test studies on the potential energy surface and rate constant for the OH+O3 atmospheric reaction

“…However, we avoid any expansion in terms of these coordinates and hence such a problem will be absent here. A major goal of the present work is to report a global double many-body expansion (DMBE) potential energy surface for HO 4 2 A using previously reported information on the relevant n-body fragment systems: OH [15,16], HO 2 [17], O 3 [18], HO 3 [19], and O 4 [20]. The DMBE potential energy surface so-obtained when truncated at the four-body level (denoted DMBE-4B heretofore) will then be complemented with a simple ®ve-body energy term of Gaussian form whose parameters are calibrated from available data on the OH v 0 O 3 experimental activation energy and the requirement that no spurious features arise on the complete DMBE form.…”