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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:
ClO4 + NH3 → HOClO3 + NH2
Reaction order:
2
Temperature:
200 - 1000
K
Rate expression:
8.44x10-10 [cm3/molecule s] (T/298 K)-3.02 e-4390 [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 + ClO4 -> NH2 + HOClO3
DrH = -3.1kcal/mol
Ea = 11.2kcal/mol derived from energy coordinate diagrams
no uncertainty reported
View full bibliographic record.
Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [cm3/molecule s] |
|---|---|
| 200 | 2.01E-10 |
| 250 | 1.74E-10 |
| 300 | 1.42E-10 |
| 350 | 1.15E-10 |
| 400 | 9.27E-11 |
| 450 | 7.52E-11 |
| 500 | 6.15E-11 |
| 550 | 5.08E-11 |
| 600 | 4.23E-11 |
| 650 | 3.55E-11 |
| 700 | 3.01E-11 |
| 750 | 2.57E-11 |
| 800 | 2.21E-11 |
| 850 | 1.91E-11 |
| 900 | 1.67E-11 |
| 950 | 1.46E-11 |
| 1000 | 1.29E-11 |