XAS and XES Study of Carbonate and Bicarbonate Ions in Aqueous Solution
N. Nishida, Y. Horikawa, T. Tokushima, O. Takahashi
J. Electron Spectrosc., 2017, 220, 96-100.
DOI : 10.1016/j.elspec.2016.12.006

Abstract: 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.