A theoretical study of properties and reactions involving arsenic and selenium compounds present in coal combustion flue gases.

Species of arsenic and selenium thought to be present in coal combustion flue gases were studied using density functional theory and a broad range of ab initio methods. At each level of theory, the calculated geometries and vibrational frequencies of each species as well as the reaction enthalpies of anticipated reactions were compared with experimental data where available. Comparisons between each calculation are given along with a discussion of the better performance of some theoretical calculations for a given species/reaction.