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Accessibility information
Author(s):   Klippenstein, S.J.; Pfeifle, M.; Jasper, A.W.; Glarborg, P.
Title:   Theory and modeling of relevance to prompt-NO formation at high pressure
Journal:   Combust. Flame
Volume:   195
Page(s):   3 - 17
Year:   2018
Reference type:   Journal article
Squib:   2018KLI/PFE3-17

Reaction:   ·N(CN)OH → HCN + NO
Reaction order:   1
Temperature:   300 - 2500 K
Pressure:  1.01 bar
Rate expression:   2.7x1015 [s-1] (T/298 K)-6.14 e-247944 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure dependent
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. Modified Arrhenius expressions are presented for individual pressures (0.01 - 100 atm). The quoted expression is for 1 atm.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
300 1.75E-28
400 1.86E-18
500 1.41E-12
600 9.56E-9
700 4.50E-6
800 4.07E-4
900 1.24E-2
1000 1.79E-1
1100 1.50E0
1200 8.41E0
1300 3.48E1
1400 1.14E2
1500 3.08E2
1600 7.17E2
1700 1.48E3
1800 2.76E3
1900 4.74E3
2000 7.58E3
2100 1.14E4
2200 1.64E4
2300 2.25E4
2400 2.97E4
2500 3.80E4