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Evaluating data for atmospheric models, an example: CH 3 O 2 + NO 2 = CH 3 O 2 NO 2
Author(s) -
Golden David M.
Publication year - 2005
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/kin.20104
Subject(s) - rotation formalisms in three dimensions , chemistry , formalism (music) , chemical nomenclature , mathematics , statistical physics , atmospheric pressure , computational chemistry , meteorology , physics , art , musical , geometry , organic chemistry , visual arts
Data in both directions for the title reaction have been statistically fit (weighted nonlinear least squares) to the different formalisms used by the NASA and IUPAC data evaluation panels. The data are well represented by either formalism. Master equation/RRKM methods were then employed in an attempt to reconcile the statistical formulae with theory. This was possible within reasonable bounds using the NASA formulation but more difficult using the IUPAC results. There are sufficient assumptions and unknowns in this attempt, such that the real “bottom line” is that while assuring reasonable agreement with theory is satisfying, spending much time and energy on details needed to represent pressure‐dependent rate coefficients for use in atmospheric or other models of “engineering” problems is not terribly worthwhile. © 2005 Wiley Periodicals, Inc. Int J Chem Kinet 37: 625–632, 2005