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Properties of Feshbach and “shape”-resonances in ozone and their role in recombination reactions and anomalous isotope effects

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Abstract

Computational modelling of recombination reactions that form ozone require the inclusion of several quantum mechanical effects such as symmetry, zero-point energy, scattering resonances and tunneling. Major elements of theory for rigorous description of this process are reviewed, with emphasis on interpreting the famous anomalous isotope effect due to substitutions of 18O. Three reaction pathways, for the formation of symmetric and asymmetric isotopologues of ozone, are introduced and a hierarchy of theory levels is outlined. Lower levels of theory are used to account for the effects of symmetry, isotope mass, rotational excitations and vibrational zero-point energy differences. They happen to be equivalent to statistical descriptions of the process and do not show anomalous isotope effects. Properties of scattering resonances should be included at the next level of theory, and may finally explain the isotope effect. Shape resonances, trapped behind the centrifugal barrier and populated by tunneling, can be studied by neglecting couplings between the diabatic ro-vibrational states of the system. Inclusion of these couplings enables the formation of Feshbach resonances. Accurate calculations using hyper-spherical coordinates are performed to obtain resonance energies, lifetimes and wavefunctions. Differences between the shape resonances and Feshbach resonances are emphasized.

Graphical abstract: Properties of Feshbach and “shape”-resonances in ozone and their role in recombination reactions and anomalous isotope effects

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Publication details

The article was received on 02 May 2018, accepted on 05 Jun 2018 and first published on 05 Jun 2018


Article type: Paper
DOI: 10.1039/C8FD00089A
Citation: Faraday Discuss., 2018, Advance Article
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    Properties of Feshbach and “shape”-resonances in ozone and their role in recombination reactions and anomalous isotope effects

    A. Teplukhin and D. Babikov, Faraday Discuss., 2018, Advance Article , DOI: 10.1039/C8FD00089A

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