Gas-phase NO2 and NO3 clustering with C2H5ONO2 and SO2 molecules - Experimental and semi-empirical MO studies

Mathematics – Logic

Scientific paper

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Air Pollution, Atmospheric Chemistry, Negative Ions, Nitrates, Smog, Sulfur Dioxides, Ethyl Compounds, Exhaust Gases, Lower Atmosphere, Solvation, Thermodynamic Equilibrium

Scientific paper

The results of high-pressure continuous-ionization mass-spectrometer experiments are reported: NO2(-) and NO3(-) ions produced by electron impact were made to interact with ethyl nitrate and SO2 molecules at 200-380 K and 0.2-2.0 torr in H2 or CH4 bath gas, and the 1 or 2-kV-accelerated ions were mass analyzed using a magnetic-sector instrument. The thermodynamic parameters calculated for the five reactions considered are presented in a table, van't Hoff plots are shown, and the mechanisms involved in the solvation reactions are discussed. Probable structures for the clusters, based on the INDO and CNDO/2 semiempirical calculations of Wlodek et al. (1982), are illustrated. These reactions are considered of interest in studying smog formation and the removal of SO2, NO, and NO2 from industrial exhaust gases by radiation treatment.

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