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EN
Three original three-dimensional Potential Energy Surfaces (PESes) of the reaction have been obtained by Density Functional Theory calculation using the 6-311+G(d) basis to prove an assumption that there action of ClONO2 + Cl- Ž NO3 - + Cl2 in a gas phase is built up of two simpler reactions: ClONO2 + Cl- Ž (O2NOClCl)- and (O2NOClCl)- Ž NO3 - + Cl2. The PESes indicate that the inter mediate compound (O2NOClCl)- called Potential Well Compound (PWC) is trapped by a potential energy well of -13.2 kcal/mol deep. The (O2NOClCl)- PWC in a gas phase is a stable compound at low temperatures and will be examined in the low-temperature in frared spectra. The decomposition of (O2NOClCl)- in a gas phase is dominated by its dynamic effects, and its kinetics is predicted in the present work. In heterogeneous chemistry how ever, the (O2NOClCl)- PWC can not be stable even at ~180 K, due to H2O solvation, leading to decomposition of the PWC. Solvation mechanism for the total reaction has been suggested in this paper.
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