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Sökning: (WFRF:(Ljungberg M)) pers:(Pettersson Lars G.M.) > (2017)

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1.
  • Ljungberg, M. P., et al. (författare)
  • Core-hole-induced dynamical effects in the x-ray emission spectrum of liquid methanol
  • 2017
  • Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 146:13
  • Tidskriftsartikel (refereegranskat)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.
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2.
  • Takahashi, Osamu, et al. (författare)
  • X-ray Emission Spectrum of Liquid Ethanol : Origin of Split Peaks
  • 2017
  • Ingår i: Journal of Physical Chemistry B. - : American Chemical Society (ACS). - 1520-6106 .- 1520-5207. ; 121:49, s. 11163-11168
  • Tidskriftsartikel (refereegranskat)abstract
    • The X-ray emission spectrum of liquid ethanol was calculated using density functional theory and a semiclassical 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.
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  • Resultat 1-2 av 2
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tidskriftsartikel (2)
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refereegranskat (2)
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Pettersson, Lars G.M ... (2)
Takahashi, O (1)
Zhovtobriukh, Iurii (1)
Ljungberg, M. P. (1)
Takahashi, Osamu (1)
Ljungberg, Mathias P ... (1)
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Stockholms universitet (2)
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Engelska (2)
Forskningsämne (UKÄ/SCB)
Naturvetenskap (2)
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2017 (2)Ta bort avgränsningen

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