A theoretical study on the selective oxygen K-edge soft X-ray emission spectroscopy of liquid acetic acid

Abstract

We have performed theoretical calculations to reproduce the site-selective X-ray emission spectroscopy (XES) spectra of liquid acetic acid at the oxygen K-edge (OCO,1s and OOH,1s). Structure sampling of an acetic acid cluster model was performed from the ab initio molecular dynamics trajectory. Relative XES 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 liquid acetic acid.