SAMOP 2021 – scientific programme

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MO: Fachverband Molekülphysik

MO 9: Poster 2

MO 9.5: Poster

Friday, September 24, 2021, 17:30–19:30, P

Ozone formation through three-body collisions: Theory and experiment reconciled — •Marjan Mirahmadi¹, Jesús Pérez-Ríos^1,2, Oleg Egorov³, Vladimir Tyuterev^3,4, and Viatcheslav Kokoouline⁵ — ¹Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany — ²Department of Physics, Stony Brook University, Stony Brook, New York 11794, USA — ³Quamer Laboratory, Tomsk State University, Tomsk, Russia — ⁴Groupe de Spectrometrie Moléculaire et Atmospherique, UMR CNRS 7331, University of Reims Champagne-Ardenne, Reims, France — ⁵Department of Physics, University of Central Florida, Florida, USA

We present a direct three-body recombination approach to study the formation of ozone through the ternary collision O₂ + O + M → O₃ + M, where M can be N₂, O₂ or Ar. The rate coefficients for the formation of O₃, without using two-steps approximations, were computed for the first time as a function of collision energy. Accordingly, thermally-averaged rates were derived for temperatures 5-900 K. As a result, we find that most of the ozone molecules are formed in weakly bound states that are further vibrationally quenched into deeply bound vibrational states relevant for UV absorption, in agreement with the experimental observations. Moreover, our formalism, based on classical trajectory calculations, allows having a fully ab initio and pressure-independent rate for ozone formation.