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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 + HNOCH2NO2
Reaction order:   2
Temperature:   1000 - 3000 K
Pressure:  101 bar
Rate expression:   1.23x1030 [cm3/molecule s] (T/298 K)-12.73 e-86695 [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. Complex formation, Low T High P dominant, strong pressure dependence near 1 atm at low T.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
1000 7.38E18
1100 5.66E18
1200 4.12E18
1300 2.90E18
1400 2.00E18
1500 1.37E18
1600 9.29E17
1700 6.30E17
1800 4.28E17
1900 2.92E17
2000 2.00E17
2100 1.38E17
2200 9.53E16
2300 6.65E16
2400 4.67E16
2500 3.31E16
2600 2.36E16
2700 1.69E16
2800 1.22E16
2900 8.89E15
3000 6.51E15