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Accessibility information
Author(s):   Xu, Z.F.; Lin, M.C.
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 + HNOCO + NHOH
Reaction order:   2
Temperature:   1000 - 3000 K
Pressure:  101 bar
Rate expression:   2.17x10-11 [cm3/molecule s] (T/298 K)-0.20 e-15257 [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 and complex dissociation, Low Temp (<1000) and 1 atm major channel, complex T and P dependence.

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
1000 2.70E-12
1100 3.13E-12
1200 3.53E-12
1300 3.91E-12
1400 4.26E-12
1500 4.58E-12
1600 4.88E-12
1700 5.16E-12
1800 5.42E-12
1900 5.65E-12
2000 5.87E-12
2100 6.07E-12
2200 6.26E-12
2300 6.43E-12
2400 6.59E-12
2500 6.73E-12
2600 6.87E-12
2700 7.00E-12
2800 7.12E-12
2900 7.23E-12
3000 7.33E-12