Title: X-ray Emission Spectrum of Liquid Ethanol : Origin of Split Peaks,
Abstract: The X-ray emission spectrum of liquid ethanol was calculated using density
functional theory and a semi-classical approximation to the Kramers-Heisenberg
formula including core-hole-induced dynamics. Our spectrum agrees well with the
experimental spectrum. We found that the intensity ratio between the two peaks
at 526 and 527 eV assigned as 10a' and 3a" depends not only on the hydrogen
bonding network around the target molecule, but also on the intramolecular
conformation. This effect is absent in liquid methanol and demonstrates the
high sensitivity of X-ray emission to molecular structure. The dependence of
spectral features on hydrogen-bonding as well as on dynamical effects following
core-excitation are also discussed.