A theoretical study on the pH dependence of X-ray emission spectra for aqueous acetic acid

We performed theoretical calculations to reproduce the site-selective XES spectra for aqueous acetic acid at the oxygen K-edge. The shape of the experimental XES spectra obtained from aqueous acetic acid drastically changed when the pH value was high. Structure sampling of an aqueous acetic acid cluster model was performed by the ab initio molecular dynamics trajectory. Relative XES peak intensities for the core-hole excited state dynamics simulations were calculated using density functional theory. We found that the theoretical XES spectra reproduced well the experimental spectra and that these calculations gave us electronic and molecular structure information about aqueous acetic acid. (C) 2016 Elsevier B.V. All rights reserved.