Next Article in Journal
Assessment of Conventional Solvent Extraction vs. Supercritical Fluid Extraction of Khella (Ammi visnaga L.) Furanochromones and Their Cytotoxicity
Next Article in Special Issue
Incorporation of Molecular Reorientation into Modeling Surface Pressure-Area Isotherms of Langmuir Monolayers
Previous Article in Journal
The Potential Effect of β-Ionone and β-Damascenone on Sensory Perception of Pinot Noir Wine Aroma
Previous Article in Special Issue
Thermodynamics of Mg–Al Order-Disorder Reaction in MgAl2O4-Spinel: Constrained by Prolonged Annealing Experiments at 773–1123 K
Article

Four Isotope-Labeled Recombination Pathways of Ozone Formation

1
Department of Chemistry, Wehr Chemistry Building, Marquette University, Milwaukee, WI 53201-1881, USA
2
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; https://doi.org/10.3390/molecules26051289
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
Show Figures

Figure 1

MDPI and ACS Style

Babikov, D.; Grushnikova, E.; Gayday, I.; Teplukhin, A. Four Isotope-Labeled Recombination Pathways of Ozone Formation. Molecules 2021, 26, 1289. https://doi.org/10.3390/molecules26051289

AMA Style

Babikov D, Grushnikova E, Gayday I, Teplukhin A. Four Isotope-Labeled Recombination Pathways of Ozone Formation. Molecules. 2021; 26(5):1289. https://doi.org/10.3390/molecules26051289

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. https://doi.org/10.3390/molecules26051289

Find Other Styles
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

1
Back to TopTop