Phillies, George D.J.
In order to better understand selenium and arsenic's role in atmospheric reactions, along with its speciation, thermodynamic equilibrium data is essential as a first step to determining how that speciation occurs. Molecular modeling using ab initio methods was used to calculate thermodynamic properties and equilibrium constants for a series of potential important reactions between arsenic, selenium, and various atmospheric gases at standard temperature and pressure. The best calculation methods and accompanying patterns were analyzed. These best methods can be later implemented to determine kinetic properties of the reactions.
Worcester Polytechnic Institute
Major Qualifying Project
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