| Abstract
| - Selenium and arsenic reactions believed to take place in the flue gases of coal combustion facilities wereinvestigated. Prior theoretical work involving various As and Se species was completed using DFT and abroad range of ab initio methods. Building upon that work, the present study is a determination of the kineticand thermodynamic parameters of the reactions, Se + O2 → SeO + O and As + HCl → AsCl + H at theCCSD/RCEP28VDZ and QCISD(T)/6-311++G(3df,3pd) levels of theory, respectively. Transition state theorywas used in determining the kinetic rate constants along with collision theory as a means of comparison. Thecalculated Keq values are compared to experimental data, where available.
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