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- Linares, Mathieu, et al.
(författare)
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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
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Ingår i: Journal of Chemical Physics. - : American Institute of Physics (AIP). - 0021-9606 .- 1089-7690. ; 130:10
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Tidskriftsartikel (refereegranskat)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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