Evaluating data for atmospheric models, an example:: CH3O2+NO2=CH3O2NO2

被引:11
作者
Golden, DM [1 ]
机构
[1] Stanford Univ, Dept Mech Engn, Stanford, CA 94305 USA
关键词
D O I
10.1002/kin.20104
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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, (c) 2005 Wiley Periodicals, Inc.
引用
收藏
页码:625 / 632
页数:8
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