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AB initio studies of the kinetic isotope effect of the CH 4 + OH• atmospheric reaction
Author(s) -
Lasaga Antonio C.,
Gibbs G. V.
Publication year - 1991
Publication title -
geophysical research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.007
H-Index - 273
eISSN - 1944-8007
pISSN - 0094-8276
DOI - 10.1029/90gl02679
Subject(s) - kinetic isotope effect , kinetic energy , ab initio , isotope , methane , atmosphere (unit) , atmospheric chemistry , chemistry , thermodynamics , computational chemistry , materials science , physics , atomic physics , ozone , nuclear physics , deuterium , organic chemistry , quantum mechanics
High level ab initio calculations have been carried out on the 13 C‐ 12 C kinetic isotope effect of the CH 4 + 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.