Effects of pi-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 , Vol. 130, no 10, 104305- p.Article in journal (Refereed) Published
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 pi-stacked systems of the phthalocyanine dimer and the ethylene dimer, trimer, tetramer, and pentamer. For ethylene, pi-stacking involves a reduction in transition energy of the valence pi(*)-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 pi(*)-part of the spectrum.
Place, publisher, year, edition, pages
2009. Vol. 130, no 10, 104305- p.
density functional theory, organic compounds, Rydberg states, valence bands, XANES
National CategoryNatural Sciences
IdentifiersURN: urn:nbn:se:liu:diva-17609DOI: 10.1063/1.3079820OAI: oai:DiVA.org:liu-17609DiVA: diva2:210847