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Author(s):   Chen, X.; Zhang, X.; Han, K.; Varandas, A.J.C.;
Title:   Ab initio study of the H + ClONO2 reaction
Journal:   Chem. Phys. Lett.
Volume:   421
Page(s):   453 - 459
Year:   2006
Reference type:   Journal article
Squib:   2006CHE/ZHA453-459

Reaction:   + ClONO2HNO3 + ·Cl
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   Ab initio QCISD/6-311G(d) calculations of energetics. Used PolyRate program to compute rate constants. Rate plots are given in paper. However, no rate expressions are reported in paper, just a 298K rate constant.

The ClONO + OH product channel through an adduct intermediate has the lowest barrier 24 kcal/mol. The NO2 + HOCl product channel has a similar barrier (25 kcal/mol). Other higher channels are HNO3 + Cl 27 kcal/mol. NO3 + HCl 31 kcal/mol. HNO2 + OCl 41 kcal/mol (also 25 kcal/mol through an adduct intemediate).

Authors indicate that rate constant at 298 K is 1.56E-31 cm3/mol*s, or too small to contribute to stratospheric chemistry.

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