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Title: A computational study of the kinetics and mechanism for the reaction of HCO with HNO
Journal: Inter. J. Chem. Kinet.
Volume: 36
Page(s): 205 - 215
Year: 2004
Reference type: Journal article
Squib: 2004XU/LIN205-215
Reaction:
HCO + HNO → CH2O + NO
Reaction order:
2
Temperature:
200 - 3000
K
Pressure: 101 bar
Rate expression:
9.68x10-25 [cm3/molecule s] (T/298 K)3.84 e-482 [J/mole]/RT
Category: Theory
Data type:
Ab initio
Comments:
G2M(CC2) method, geometries at BH&HLYP/6-311G(d,p), microcanonical RRKM and/or variational transition state theory with Eckart tunneling corrections, rates from master equation, doublet surface only. Direct H abstraction, major high T (>1500) and low P product.
View full bibliographic record.
Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [cm3/molecule s] |
|---|---|
| 200 | 1.57E-25 |
| 300 | 8.19E-25 |
| 400 | 2.59E-24 |
| 500 | 6.29E-24 |
| 600 | 1.29E-23 |
| 700 | 2.37E-23 |
| 800 | 3.99E-23 |
| 900 | 6.33E-23 |
| 1000 | 9.54E-23 |
| 1100 | 1.38E-22 |
| 1200 | 1.94E-22 |
| 1300 | 2.65E-22 |
| 1400 | 3.53E-22 |
| 1500 | 4.62E-22 |
| 1600 | 5.93E-22 |
| 1700 | 7.50E-22 |
| 1800 | 9.36E-22 |
| 1900 | 1.15E-21 |
| 2000 | 1.41E-21 |
| 2100 | 1.70E-21 |
| 2200 | 2.03E-21 |
| 2300 | 2.42E-21 |
| 2400 | 2.85E-21 |
| 2500 | 3.33E-21 |
| 2600 | 3.88E-21 |
| 2700 | 4.49E-21 |
| 2800 | 5.16E-21 |
| 2900 | 5.91E-21 |
| 3000 | 6.74E-21 |