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Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Shape resonances of oriented molecules: ab initio theory and experiment on hydrocarbon molecules
1Institut fur Experimentalphysik, Freie Universitat Berlin, Arnimallee 14, D-14195 Berlin-Dahlem, Germany.
Abstract:
We report ab initio calculations of the x-ray absorption cross section for the near edge x-ray absorption fine structure of C2H6, and C2H4, and C2H2 at the C K-edge, based on a full multiple scattering formalism. The angular dependence of the electric dipole transition in the calculations as well as the angular dependent experiments for the oriented molecules give a good opportunity to compare both. The resonance can be assigned to a sigma(*) shape resonance. The multiple scattering formalism and the experiment agree well and thereby support the existence of such features in the spectra.
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