Direct time delay computation applied to the O + O2 exchange reaction at low energy: Lifetime spectrum of O3*species

We report full quantum dynamical calculations for lifetimes of scattering resonances, among which are true metastable states, of the intermediate heavy ozone complex (50)O3* of the O-18 + (OO)-O-16-O-16 reaction, for any value of the total angular momentum quantum number J. We show that computations for nonzero values of J are mandatory in order to properly analyze resonances and time delays, with a view to establish a somewhat comprehensive eigenlife spectrum of the complex O3*. Calculations have been performed in a given low to moderate energy range, including the interval between zero-point energies (ZPEs) of reagents and product species. Quasi-bound states tend to be more numerous, and eigenlifetimes themselves are seen to increase with J, reaching unusually large values for J = 30. A very dense forest of O3* species is pictured already for J greater than 20, especially at the highest energies considered, leading to a quasi-continuum of metastable states. On the contrary, they appear as rather sparse and isolated at J = 0 and lower energies, including the domain between (OO)-O-18-O-16 and (OO)-O-16-O-16 ZPEs, embedded among many overlapping resonances that turn out to be not long-lived enough to be associated with genuine metastable states.

Automated summary

It is essential to conduct calculations with nonzero values of the angular momentum quantum number J in order to properly analyze the resonances and time delays of scattering lifetimes in the intermediate heavy ozone complex (50)O3*. The eigenlifetimes show a tendency to increase with J, reaching unusually large values for J = 30, indicating a dense forest of O3* species at higher energies. Conversely, at lower energies and with J=0, the O3* species appear sparse and isolated among overlapping resonances that are not long-lived enough to be considered genuine metastable states.