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Analytical models for state‐specific diatomic dissociation rate coefficients
Author(s) -
Gonzales David A.
Publication year - 1997
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/(sici)1097-4601(1997)29:10<791::aid-kin8>3.0.co;2-h
Subject(s) - diatomic molecule , dissociation (chemistry) , chemistry , kinetic energy , bond dissociation energy , combustion , atomic physics , statistical physics , thermodynamics , molecule , classical mechanics , physics , organic chemistry
Two analytical models are presented to approximate the temperature dependent, rotationally‐averaged vibrational‐state‐specific dissociation rate coefficient for collisions between diatomic molecules and rare gas atoms at combustion temperatures. The new models are derived by making simplifying approximations to a more detailed theoretical model recently reported in the literature. For accuracy, the first model requires, for a given collision pair, knowledge of the maximum vibrational quantum number, a single vibrational‐rotational energy and an interaction parameter for dissociation, all of which are tabulated in this article for collisions of Ar with p ‐H 2 , O 2 , N 2 , and CO. This is in contrast to the recently reported theoretical model, which requires knowledge of all vibrational‐rotational energies below the dissociation threshold, in addition to the interaction parameter for dissociation. The second model is simpler and more general than the first, but less accurate. To completely specify this model, knowledge of only the hard sphere cross section, and the characteristic temperatures for vibration and dissociation is required. The two analytical models are shown to agree well with the published theoretical values, with the accuracy of each model increasing with increasing temperature. The present models provide an accurate and efficient means of computing thousands or millions of rate coefficients for use in numerical simulations of combustion processes that couple kinetic equations with the governing equations of fluid dynamics. © 1997 John Wiley & Sons, Inc.