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Accessibility information
Author(s):   Xu, Z.F.; Lin, M.C.
Title:   Computational study on the kinetics and mechanisms for the reactions of HCO with HONO and HNOH
Journal:   Inter. J. Chem. Kinet.
Volume:   36
Page(s):   178 - 187
Year:   2004
Reference type:   Journal article
Squib:   2004XU/LIN178-187

Reaction:   HCO + NHOH → HC(O)N(H)OH
Reaction order:   2
Temperature:   400 - 1500 K
Pressure:  1.01 bar
Rate expression:   1.96x1023 [cm3/molecule s] (T/298 K)-11.06 e-36193 [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. Major channel below 800 K.

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
400 1.42E17
500 1.06E17
600 6.02E16
700 3.09E16
800 1.53E16
900 7.63E15
1000 3.86E15
1100 2.00E15
1200 1.06E15
1300 5.79E14
1400 3.24E14
1500 1.86E14