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Author(s):   Andersson, S.; Markovic, N.; Nyman, G.
Title:   Computational studies of the kinetics of the C+NO and O+CN reactions
Journal:   J. Phys. Chem. A
Volume:   107
Page(s):   5439 - 5447
Year:   2003
Reference type:   Journal article
Squib:   2003AND/MAR5439-5447

Reaction:   CN + CO + N
Reaction order:   2
Temperature:   5.00 - 400 K
Rate expression:   1.42x10-10 [cm3/molecule s] (T/298 K)0.13 e-44.07 [J/mole]/RT
Category:  Theory
Data type:   Ab initio
Comments:   The authors report thermal rate coefficients obtained using quasiclassical trajectory calculations. Good agreement between calculated and experimental rate coefficients are obtained for the C + NO reactions for all temperatures, whereas the rate coefficient for the O + CN reaction at room temperature is larger than that found experimentally.

The authors present recommended rate coefficients.

The quality of the potential energy surfaces are discussed in the light of new electronic structure calculations including spin-orbit coupling.

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
5.00 2.88E-11
25.00 8.30E-11
50.00 1.01E-10
75.00 1.10E-10
100 1.17E-10
125 1.21E-10
150 1.25E-10
175 1.28E-10
200 1.31E-10
225 1.33E-10
250 1.36E-10
275 1.37E-10
300 1.39E-10
325 1.41E-10
350 1.42E-10
375 1.44E-10
400 1.45E-10