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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 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 130, no 10, 104305Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2009. Vol. 130, no 10, 104305
Keyword [en]
Absorption, Ethylene, Spectrum analysis, X ray absorption, Carbon k edges, Complex polarization propagators, Density functional, Ethylene dimers, Exchange-correlation functional, Free base, Isolated molecules, Pentamer, Phthalocyanine dimers, Rydberg, Spectral changes, Stacked systems, Stacking interactions, Tetramer, Theoretical studies, Transition energies, X-ray absorption fine structures, X-ray absorption spectrum, Density functional theory
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-198762DOI: 10.1063/1.3079820ISI: 000264281800016ScopusID: 2-s2.0-62549084282OAI: oai:DiVA.org:kth-198762DiVA: diva2:1059042
Note

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Available from: 2016-12-22 Created: 2016-12-21 Last updated: 2017-01-17Bibliographically approved

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