On Molecular Origin of Mass-Independent Fractionation of Oxygen Isotopes in the Ozone Forming Recombination Reaction

Authors

Mikhail V. Ivanov, Marquette University
Dmitri Babikov, Marquette UniversityFollow

Document Type

Article

Publication Date

10-29-2013

Source Publication

Proceedings of the National Academy of Sciences

Source ISSN

0027-8424

Abstract

Theoretical treatment of ozone forming reaction is developed within the framework of mixed quantum/classical dynamics. Formation and stabilization steps of the energy transfer mechanism are both studied, which allows simultaneous capture of the delta zero-point energy effect and η-effect and identification of the molecular level origin of mass-independent isotope fractionation. The central role belongs to scattering resonances; dependence of their lifetimes on rotational excitation, asymmetry; and connection of their vibrational wave functions to two different reaction channels. Calculations, performed within the dimensionally reduced model of ozone, are in semiquantitative agreement with experiment.

Comments

Proceedings of the National Academy of Sciences, Vol. 110, No. 44 (October 29, 2013): 17708-17713. DOI. © 2013 National Academy of Sciences. Used with permission.

Recommended Citation

Ivanov, Mikhail V. and Babikov, Dmitri, "On Molecular Origin of Mass-Independent Fractionation of Oxygen Isotopes in the Ozone Forming Recombination Reaction" (2013). Chemistry Faculty Research and Publications. 269.
https://epublications.marquette.edu/chem_fac/269