On molecular origin of mass-independent fractionation of oxygen isotopes in the ozone forming recombination reaction
2013; National Academy of Sciences; Volume: 110; Issue: 44 Linguagem: Inglês
10.1073/pnas.1215464110
ISSN1091-6490
AutoresMikhail Ivanov, Dmitri Babikov,
Tópico(s)Atomic and Subatomic Physics Research
ResumoTheoretical 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.
Referência(s)