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Improved method for fitting falloff data
Author(s) -
Poole James S.,
Gilbert Robert G.
Publication year - 1994
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.550260205
Subject(s) - dimensionless quantity , chemistry , master equation , thermodynamics , extension (predicate logic) , set (abstract data type) , distribution (mathematics) , statistical physics , mathematics , mathematical analysis , physics , quantum mechanics , computer science , quantum , programming language
An extension of the dimensionless treatment of Troe is developed for fitting falloff data from unimolecular and recombination reactions. This method using dimensionless parametrizations derived from accurate numerical solutions of the master equation for system with any type of activated complex and energy transfer probability distribution, is as easily implemented as Troe's method, and allows global fitting of an entire set of pressure‐ and temperature‐dependent rate coefficients. © 1994 John Wiley & Sons, Inc.