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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 + NH2O
Reaction order:   2
Temperature:   200 - 3000 K
Pressure:  101 bar
Rate expression:   8.13x10-23 [cm3/molecule s] (T/298 K)3.27 e-7342 [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 abs, second most important product at low P or high T.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 2.67E-25
300 4.38E-24
400 2.34E-23
500 7.55E-23
600 1.84E-22
700 3.76E-22
800 6.81E-22
900 1.13E-21
1000 1.76E-21
1100 2.61E-21
1200 3.70E-21
1300 5.09E-21
1400 6.81E-21
1500 8.90E-21
1600 1.14E-20
1700 1.44E-20
1800 1.78E-20
1900 2.18E-20
2000 2.64E-20
2100 3.17E-20
2200 3.76E-20
2300 4.42E-20
2400 5.16E-20
2500 5.99E-20
2600 6.90E-20
2700 7.91E-20
2800 9.01E-20
2900 1.02E-19
3000 1.15E-19