Urban David R, Wilcox Jennifer
Department of Chemical Engineering, Worcester Polytechnic Institute, Massachusetts 01609, USA.
J Phys Chem A. 2006 May 4;110(17):5847-52. doi: 10.1021/jp055564+.
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.
利用密度泛函理论和一系列广泛的从头算方法，对煤燃烧烟道气中可能存在的砷和硒的物种进行了研究。在每个理论水平上，将计算得到的每个物种的几何结构、振动频率以及预期反应的反应焓与可得的实验数据进行了比较。给出了每次计算之间的比较，并讨论了某些理论计算对于给定物种/反应的更好性能。
