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Author(s):   Pan, X.M.; Fu, Z.; Li, Z.S.; Sun, C.C.; Sun, H.; Su, Z.M.; Wang, R.S.
Title:   Theoretical study on the mechanism of the gas-phase radical-radical reaction of CH3O with NO2
Journal:   Chem. Phys. Lett.
Volume:   409
Page(s):   98 - 104
Year:   2005
Reference type:   Journal article
Squib:   2005PAN/FU98-104

Reaction:   CH3 + NO2 → Products
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   The authors investigated the mechanism for reaction of CH3O with NO2 at DFT (B3LYP), MP2 and QCISD levels of theory using the 6-311++G(d,p) basis set. Geometries, energies, and vibrational frequencies of stationary points on potential energy surface are reported and the mechanism discussed.

The disproportionation channel leading to HONO + CH2O products was not found.

No rate data are reported.

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