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©NIST, 2013
Accessibility information
Author(s):   Zhang, P.; Klippenstein, S.J.; Law, C.K.
Title:   Ab Initio Kinetics for the Decomposition of Hydroxybutyl and Butoxy Radicals of n-Butanol
Journal:   J. Phys. Chem. A
Volume:   117
Page(s):   1890 - 1906
Year:   2013
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2013ZHA/KLI1890-1906

Reaction:   CH3CH2CH2CH2CH3CH2CH2CHO +
Reaction order:   1
Temperature:   300 - 2500 K
Pressure:  1.32E-3 - 101 bar
Rate expression:   no rate data available
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   Reaction potential energy surface was studied using quantum chemistry and reaction channels were analyzed. Rate constants were calculated over wide ranges of temperatures and pressures using transition state theory, RRKM, and master equation. k(T) expressions are presented for individual pressures. Instead of an Arrhenius expression, the following formula is given for the high pressure limit: k(T) = 1.15×1012 T0.36 exp(-20316 cal/mol / RT) + 5.31×1013 T0.09 exp(-23565 cal/mol / RT) s-1.

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