Ab initio studies of the kinetic isotope effect of the CH4 + OH atmospheric reaction

Details Ab initio studies of the kinetic isotope effect of the CH4 + OH atmospheric reaction Ab initio studies of the kinetic isotope effect of the CH4 + OH atmospheric reaction

Jul 1991

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1991georl..18.1217l&link_type=abstract

Geophysical Research Letters (ISSN 0094-8276), vol. 18, July 1991, p. 1217-1220.

Physics

10

Atmospheric Chemistry, Hydroxyl Radicals, Isotope Effect, Methane, Reaction Kinetics, Biomass, Carbon 12, Carbon 13, Molecular Orbitals, Quantum Chemistry

Scientific paper

High level ab initio calculations have been carried out on the C-13 - C-12 kinetic isotope effect of the CH4 + OH reaction in the atmosphere. The results agree quite well with both the absolute value of the isotope effect and the temperature dependence of the effect, based on new experimental data. The calculated kinetic isotope effect supports a bigger effect of biomass burning on the methane global budget.

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