On molecular origin of mass-independent fractionation of oxygen isotopes in the ozone forming recombination reaction.
Proc Natl Acad Sci U S A
; 110(44): 17708-13, 2013 Oct 29.
Article
em En
| MEDLINE
| ID: mdl-23431175
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.
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Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Isótopos de Oxigênio
/
Ozônio
/
Atmosfera
/
Modelos Químicos
Idioma:
En
Revista:
Proc Natl Acad Sci U S A
Ano de publicação:
2013
Tipo de documento:
Article