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  • Linares, Mathieu, et al. (author)
  • Effects of π -stacking interactions on the near carbon K -edge x-ray absorption fine structure : A theoretical study of the ethylene pentamer and the phthalocyanine dimer
  • 2009
  • In: Journal of Chemical Physics. - : American Institute of Physics (AIP). - 0021-9606 .- 1089-7690. ; 130:10
  • Journal article (peer-reviewed)abstract
    • X-ray absorption spectra have been determined for ethylene and free base phthalocyanine at the carbon K -edge with use of the complex polarization propagator method combined with Kohn-Sham density functional theory and the Coulomb attenuated method B3LYP exchange-correlation functional. Apart from isolated molecules, the study includes π -stacked systems of the phthalocyanine dimer and the ethylene dimer, trimer, tetramer, and pentamer. For ethylene, π -stacking involves a reduction in transition energy of the valence π* -band by some 70 meV and large spectral changes (regarding also shape and intensity) of the Rydberg bands. For phthalocyanine, there are large spectral changes in the entire valence π * -part of the spectrum. © 2009 American Institute of Physics.
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Type of publication
journal article (1)
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peer-reviewed (1)
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Linares, Mathieu (1)
Stafström, Sven (1)
Norman, P. (1)
University
Royal Institute of Technology (1)
Linköping University (1)
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English (1)
Research subject (UKÄ/SCB)
Natural sciences (1)
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