title: Core-hole-induced dynamical effects in the x-ray emission spectrum of liquid methanol.
abstract: 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 depend sensitively on the initial structure in terms of the local hydrogen-bonding (H-bonding) character: non-donor molecules contribute mainly to the high-energy peak while molecules with a strong donating H-bond contribute to the peak at lower energy. The spectrum thus reflects the initial structure mediated by the dynamical effects that are, however, seen to be crucial in order to reproduce the intensity distribution of the recently measured spectrum.
authors.affiliation: Donostia International Physics Center, Paseo Manuel de Lardizabal, 4, E-20018 Donostia-San Sebastián, Spain.
authors.forename: M P
authors.identifier: 0000000287749529
authors.initials: MP
authors.lastname: Ljungberg
authors.affiliation: FYSIKUM, Stockholm University, AlbaNova, S-106 91 Stockholm, Sweden.
authors.forename: I
authors.initials: I
authors.lastname: Zhovtobriukh
authors.affiliation: Institute for Sustainable Sciences and Development, Hiroshima University, 1-3-1, Kagamiyama, Higashi-Hiroshima 739-8526, Japan.
authors.forename: O
authors.initials: O
authors.lastname: Takahashi
authors.affiliation: FYSIKUM, Stockholm University, AlbaNova, S-106 91 Stockholm, Sweden.
authors.forename: L G M
authors.identifier: 0000000311339934
authors.initials: LG
authors.lastname: Pettersson