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Accessibility information
Author(s):   Klippenstein, S.J.; Harding, L.B.
Title:   Kinetics of the H plus NCO reaction
Journal:   Proc. Combust. Inst.
Volume:   32
Page(s):   149 - 155
Year:   2009
Reference type:   Journal article
Squib:   2009KLI/HAR149-155

Reaction:   + NCOCO + NH
Reaction order:   2
Reference reaction:   + NCO → Products
Reference reaction order:   2
Temperature:   650 - 2500 K
Pressure:  1.01 bar
Rate expression:   2.15x104(T/298 K)-2.75 e-92291 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure dependent
Comments:   Ab initio transition state theory based master equation simulations were used to predict the temperature and pressure dependence of the H + NCO reaction rate and product branching. Equation given here is for the channel producing singlet HN and the pressure of 1 atm of an unspecified collider gas. Arrhenius equations for other pressures are given in Table 3 of the article.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) []
650 9.66E-5
700 2.67E-4
800 1.34E-3
900 4.53E-3
1000 1.16E-2
1100 2.46E-2
1200 4.48E-2
1300 7.33E-2
1400 1.10E-1
1500 1.54E-1
1600 2.05E-1
1700 2.61E-1
1800 3.21E-1
1900 3.83E-1
2000 4.45E-1
2100 5.07E-1
2200 5.67E-1
2300 6.25E-1
2400 6.80E-1
2500 7.31E-1