XAS and XES studies of carbonate and bicarbonate ions in aqueous solutions

We perform theoretical calculations to reproduce the site-selective X-ray emission spectroscopy (XES) spectrum for carbonate and bicarbonate ions in aqueous solution at the oxygen K-edge. We perform structure sampling, and using an ab initio molecular dynamics simulation, we reproduce the solute solvent model. Relative XES peak intensities with core-hole excited state molecular dynamics simulations are calculated using density functional theory. A comparison of several models shows that a cluster model with surrounding water can describe the experimental XES spectra, and these calculations provide electronic and molecular structure information in an aqueous solution. (C) 2016 Elsevier B.V. All rights reserved.