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Numerical methods in understanding reaction pathways NOx oxidation

Jaroszyńska-Wolińska J., Malinowski S.

Budownictwo i Architektura

2016

Vol. 15, nr 3

75--81

Different quantum chemical models were applied in energetic analysis of the process of oxidation of NO and NO2 through reaction with ozone generated by non-thermal equilibrium (low temperature), atmospheric pressure plasma. The potential energy surfaces of systems comprising NO and NO2 with ozone were characterized. The NOx oxidation processes well known, at the molecular level, were modelled by ab initio quantum chemistry methods to calculate the total reaction energy, Et, of each step in the reaction chain. Quantum chemistry was further applied in an attempt to detect the presence of any transition states and to calculate the activation energy, Ea, of reactions (1) NO + O3 and (2) NO2 + O3 using the MP2 level of theory with three different basis sets and fine potential energy scan resolution.