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A fitting formula for the falloff curves of unimolecular reactions
Author(s) -
Zhang Peng,
Law Chung K.
Publication year - 2009
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.20451
Subject(s) - chemistry , computation , simplicity , reaction rate constant , computational chemistry , thermodynamics , mathematics , expression (computer science) , kinetics , algorithm , quantum mechanics , physics , computer science , programming language
Abstract A fitting formula is proposed to approximate the falloff curves of the pressure‐ and temperature‐dependent unimolecular reaction rate constants. Compared with the widely used Troe's formula, the present expression has the potential to substantially reduce the computation time in its evaluation because of the mathematical simplicity. Four testing reactions from the VariFlex program package were used to examine the accuracy of the present formula, showing improved performance as compared with previous expressions. © 2009 Wiley Periodicals, Inc. Int J Chem Kinet 41: 727–734, 2009