X-ray Emission Spectrum of Liquid Ethanol : Origin of Split Peaks

TL;DR

This study uses density functional theory to calculate the X-ray emission spectrum of liquid ethanol, revealing how spectral features depend on molecular structure and hydrogen bonding, with results aligning well with experimental data.

Contribution

It introduces a computational approach combining DFT and semi-classical methods to analyze liquid ethanol's X-ray emission spectrum, highlighting the influence of molecular conformation and hydrogen bonding.

Findings

Spectral peaks at 526 and 527 eV are sensitive to molecular conformation.

The intensity ratio depends on hydrogen bonding network.

The spectrum agrees well with experimental measurements.

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.