Abstract
We have made the theoretical calculation on the near edge X-ray absorption fine structure (NEXAFS) of C 2H 2, C 2H 4 and C 2H 6 by using the multiple-scattering cluster (MSC) method. The calculation reveals that the maximums of the carbon–hydrogen resonances (σ C–H*) appear in higher energy regions than those assigned before. Two σ C–H* resonances are observed for C 2H 4. Their orbital symmetries are on the molecular plane. The σ C–H* resonance of C 2H 6 overlaps with its σ C–C* one. The electronic structures of the three hydrocarbons have been studied by applying a discrete variational (DV)-Xα calculation. The energy positions and orbital symmetries of the C–H resonances in the NEXAFS are clearly demonstrated.
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