Core-hole-induced dynamical effects in the x-ray emission spectrum of liquid methanol.

@article{Ljungberg2017CoreholeinducedDE,
  title={Core-hole-induced dynamical effects in the x-ray emission spectrum of liquid methanol.},
  author={M P Ljungberg and Iurii Zhovtobriukh and Osamu Takahashi and Lars G M Pettersson},
  journal={The Journal of chemical physics},
  year={2017},
  volume={146 13},
  pages={
          134506
        }
}
We compute the x-ray emission spectrum of liquid methanol, with the dynamical effects that result from the creation of the core hole included in a semiclassical way. Our method closely reproduces a fully quantum mechanical description of the dynamical effects for relevant one-dimensional models of the hydrogen-bonded methanol molecules. For the liquid, we find excellent agreement with the experimental spectrum, including the large isotope effect in the first split peak. The dynamical effects… CONTINUE READING