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
- Department of Physics, Chemistry and Biology, Linkoeping University, SE-581 83 Linkoeping (Sweden)
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.
- OSTI ID:
- 21255538
- Journal Information:
- Journal of Chemical Physics, Vol. 130, Issue 10; Other Information: DOI: 10.1063/1.3079820; (c) 2009 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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