Journal
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
Volume 110, Issue 44, Pages 17708-17713Publisher
NATL ACAD SCIENCES
DOI: 10.1073/pnas.1215464110
Keywords
collisional energy transfer; isotope effect; recombination rate constant; width of resonant states; quantum resonance
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Funding
- National Science Foundation Atmospheric Chemistry Program, Division of Atmospheric Sciences [0842530]
- Office of Science of the US Department of Energy [DE-AC02-05CH11231]
- Div Atmospheric & Geospace Sciences
- Directorate For Geosciences [0842530] Funding Source: National Science Foundation
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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.-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.
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