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Author(s):   Gonzalez, M.; Valero, Anglada, J.M.; Sayos, R.
Title:   Ab Initio Ground Potential Energy surface and Transition State Theory Kinetics Study of the O(1D) + N2O -> 2NO, N2+O2(a1Δg Reactions
Journal:   J. Chem. Phys.
Volume:   115
Page(s):   7015 - 7031
Year:   2001
Reference type:   Journal article
Squib:   2001GON/VAL7015-7031

Reaction:   O(1D) + N2ONO + NO
Reaction order:   2
Temperature:   100 - 1000 K
Rate expression:   3.73x10-11 [cm3/molecule s] (T/298 K)0.27 e197 [J/mole]/RT
Category:  Theory
Data type:   Other theoretical
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using quasiclassical trajectory calculations.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
100 3.51E-11
150 3.62E-11
200 3.77E-11
250 3.91E-11
300 4.05E-11
350 4.18E-11
400 4.30E-11
450 4.41E-11
500 4.51E-11
550 4.61E-11
600 4.71E-11
650 4.80E-11
700 4.88E-11
750 4.96E-11
800 5.04E-11
850 5.12E-11
900 5.19E-11
950 5.26E-11
1000 5.33E-11