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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
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- Linares, Mathieu (author)
- Linköpings universitet,Beräkningsfysik,Tekniska högskolan
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- Stafström, Sven (author)
- Linköpings universitet,Beräkningsfysik,Tekniska högskolan
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- Norman, P. (author)
- Linköpings universitet,Beräkningsfysik,Tekniska högskolan
- (creator_code:org_t)
- American Institute of Physics (AIP), 2009
- 2009
- English.
- In: Journal of Chemical Physics. - : American Institute of Physics (AIP). - 0021-9606 .- 1089-7690. ; 130:10
- Journal article (peer-reviewed)
Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Keyword
- 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
- NATURAL SCIENCES
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- ref (subject category)
- art (subject category)
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- Royal Institute of Technology
- Linköping University
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