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Four Isotope-Labeled Recombination Pathways of Ozone Formation

Department of Chemistry, Wehr Chemistry Building, Marquette University, Milwaukee, WI 53201-1881, USA
Theoretical Division (T-1, MS B221), Los Alamos National Laboratory, Los Alamos, NM 87545, USA
Author to whom correspondence should be addressed.
Molecules 2021, 26(5), 1289;
Received: 6 February 2021 / Revised: 23 February 2021 / Accepted: 24 February 2021 / Published: 27 February 2021
(This article belongs to the Special Issue 25th Anniversary of Molecules—Recent Advances in Physical Chemistry)
A theoretical approach is developed for the description of all possible recombination pathways in the ozone forming reaction, without neglecting any process a priori, and without decoupling the individual pathways one from another. These pathways become physically distinct when a rare isotope of oxygen is introduced, such as 18O, which represents a sensitive probe of the ozone forming reaction. Each isotopologue of O3 contains two types of physically distinct entrance channels and two types of physically distinct product wells, creating four recombination pathways. Calculations are done for singly and doubly substituted isotopologues of ozone, eight rate coefficients total. Two pathways for the formation of asymmetric ozone isotopomer exhibit rather different rate coefficients, indicating large isotope effect driven by ΔZPE-difference. Rate coefficient for the formation of symmetric isotopomer of ozone (third pathway) is found to be in between of those two, while the rate of insertion pathway is smaller by two orders of magnitude. These trends are in good agreement with experiments, for both singly and doubly substituted ozone. The total formation rates for asymmetric isotopomers are found to be somewhat larger than those for symmetric isotopomers, but not as much as in the experiment. Overall, the distribution of lifetimes is found to be very similar for the metastable states in symmetric and asymmetric ozone isotopomers. View Full-Text
Keywords: ozone; isotope effect; scattering resonances; hyperspherical coordinates ozone; isotope effect; scattering resonances; hyperspherical coordinates
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MDPI and ACS Style

Babikov, D.; Grushnikova, E.; Gayday, I.; Teplukhin, A. Four Isotope-Labeled Recombination Pathways of Ozone Formation. Molecules 2021, 26, 1289.

AMA Style

Babikov D, Grushnikova E, Gayday I, Teplukhin A. Four Isotope-Labeled Recombination Pathways of Ozone Formation. Molecules. 2021; 26(5):1289.

Chicago/Turabian Style

Babikov, Dmitri, Elizaveta Grushnikova, Igor Gayday, and Alexander Teplukhin. 2021. "Four Isotope-Labeled Recombination Pathways of Ozone Formation" Molecules 26, no. 5: 1289.

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