Ozone Formation in Ternary Collisions: Theory and Experiment Reconciled

Lifetimes and decay mechanisms of isotopically substituted ozone above the dissociation threshold: matching quantum and classical dynamics

“…It was found that topographic characteristics of the full-dimensional PES shape in the neighborhood of the transition states region results in a dramatic effect in the kinetic rate constant of the reaction, which is an intermediate step in the isotopic formation of reaction (1). Also, the recent classical trajectory calculations 40 for the formation of ozone in ternary collisions were able to reproduce several experimental observations. Obtained energies and lifetimes of the vibrational resonances confirm the existence of many resonances in the 66 + 8 and 68 + 6 roaming channels (Fig.…”

“…There are three possible outcomes for N O Ã 3 after the formation step: 30 either it dissociates to the same products at the left of eqn (1) or to another isotopomer (isotope exchange reaction), or it can be stabilized (stabilization step). At certain pressure and temperature, other reactions like the radical-complex mechanism may also play an important role 39,40 in ozone formation.…”

“…72,73 Isotopic branching ratios of electronic and isotopic photodissociation channels of ozone using quantum mechanical wave packet propagation were considered in ref. 74 and 75. The dynamics in OO + O + Ar complexes was investigated to compare the temperature dependence of ozone formation 40 with experimental data, whereas isotopic substitutions in the O 3 -Ar system were studied in ref. 76.…”

“…74 and 75. The dynamics in OO + O + Ar complexes was investigated to compare the temperature dependence of ozone formation 40 with experimental data, whereas isotopic substitutions in the O 3 -Ar system were studied in ref. 76.…”

Py3BR: A software for computing atomic three‐body recombination rates

“…Following the ideas of Smith and Shui, 21–26 a general classical trajectory (CT) method in hyperspherical coordinates was developed to simulate direct TBR processes 27,28 . This method has been used to study TBR in helium, 29 ion‐atom‐atom systems, 19,20,30–33 vdW systems, 7,8 and ozone formation 14 . Py3BR packages these methods into an easy to use classical simulation of three‐body processes to yield reaction probabilities, cross sections, and TBR rate coefficients.…”