For reproducing C K-edge XAS spectra of liquid alcohols such as ethanol and methanol, the inner-shell calculations were performed with the snapshots of the liquid structures obtained by molecular dynamics simulations. The C K-edge inner-shell spectrum of liquid ethanol was obtained by the summation of one thousand calculated spectra including neighbor molecules within the CH2‒CH2 distance of 6 Å. The calculated C K-edge inner-shell spectra of liquid alcohols well reproduced the spectral shapes of the experimentally obtained XAS spectra and the spectral changes from gas to liquid phases.
