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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 → CO + H2 + HNO
Reaction order:   2
Temperature:   200 - 500 K
Pressure:  1.01 bar
Rate expression:   1.87x10-8 [cm3/molecule s] (T/298 K)-1.09 e-6294 [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. Minor (10%) at 1 atm low T, 20% at > 1000 (second major high T product).

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 6.56E-10
225 8.78E-10
250 1.10E-9
275 1.30E-9
300 1.49E-9
325 1.66E-9
350 1.80E-9
375 1.93E-9
400 2.04E-9
425 2.14E-9
450 2.22E-9
475 2.29E-9
500 2.34E-9