Electronic State and Structure of Carbonate in Aqueous Solution by Soft X-ray Spectroscopy

Abstract

We performed theoretically to reproduce site-selective X-ray emission spectroscopy (XES) spectra of carbonate in the liquid phase at the oxygen K-edge. Structure sampling as a cluster model was performed from a snapshot of the first principles molecular dynamics simulation. Relative intensities of XES with core-hole excited state dynamics simulation were calculated using density functional theory. Theoretical XES spectra for CO₃^2- and HCO₃⁻ were well reproduced experimentally and that for H₂CO₃ was predicted.