RUI: Theoretical Investigation of the Gas-Phase Reaction of NO2(g) + H2O(g) +NH3(g): A new source of HONO Gas and NH4NO3(s) Aerosols.

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The Environmental Chemical Sciences (ECS) program of the Division of Chemistry will support the research project of Prof. Fu-Ming Tao of California State University at Fullerton. Prof. Tao and his students will carry out theoretical research on the gas phase reaction of NO2(g) + NH3(g) + H2O(g) as a possible new source of nitrous acid (HONO) gas and ammonium nitrate (NH4NO3) aerosols in the atmosphere. They will perform high level quantum chemical computations to characterize the reaction and consider transient intermolecular complexes and reaction intermediates along various reaction pathways. Kinetic calculations will follow to evaluate the reaction rates of the different pathways determined by quantum chemical calculations. Thermodynamic relations will be explored to understand the equilibrium conditions as well as concentrations of the gaseous species (NO2, HONO,NH3) and the resulting aerosol particles in several typical atmospheric conditions.The chemistry studied in this project is important since it is likely to have a significant impact on the distributions of tropospheric and indoor nitrogen species. Completion of this theory project will enhance our fundamental understanding of the dynamical state of nitrogen species in the atmosphere. The results will promote laboratory experiments and field measurements, and will be used for more accurate atmospheric composition modeling and air quality forecasts. The study will provide excellent opportunities to students at the California State University at Fullerton to work on a cutting edge research project in environmental chemical sciences.