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Accessibility information
Author(s):   Xu, Z.F.;Lin, M.C.
Title:   Computational studies on the kinetics and mechanisms for NH3 reactions with ClOx (x=0-4) radicals
Journal:   J. Phys. Chem. A
Volume:   111
Page(s):   584 - 590
Year:   2007
Reference type:   Journal article
Squib:   2007XU/LIN584-590

Reaction:   NH3 + ClOHOCl + NH2
Reaction order:   2
Temperature:   200 - 2000 K
Rate expression:   1.87x10-24 [cm3/molecule s] (T/298 K)3.85 e-36118 [J/mole]/RT
Category:  Theory
Data type:   Ab initio
Pressure dependence:   Rate constant is pressure independent
Comments:   Ab initio study, using microcanonical VTST and RRKM theory with Eckart tunneling and multiple reflection corrections. G2M//B3LYP/6-311+G(3df,2p) energies. NH3 + ClO -> NH2 + HOCl DrH = 10.6kcal/mol Ea = 14.5kcal/mol derived from energy coordinate diagrams no uncertainty reported

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 1.49E-34
300 9.87E-31
400 1.12E-28
500 2.31E-27
600 1.98E-26
700 1.01E-25
800 3.67E-25
900 1.06E-24
1000 2.57E-24
1100 5.50E-24
1200 1.07E-23
1300 1.92E-23
1400 3.24E-23
1500 5.20E-23
1600 8.00E-23
1700 1.18E-22
1800 1.70E-22
1900 2.38E-22
2000 3.25E-22