New insight on C-H resonances in the simple hydrocarbons

Ping Zhu, Jingchang Tang, Song Cao

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


We have made the theoretical calculation on the near edge X-ray absorption fine structure (NEXAFS) of C2H2, C2H4 and C2H6 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 C2H4. Their orbital symmetries are on the molecular plane. The σ*C-H resonance of C2H6 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.

Original languageEnglish
Pages (from-to)27-33
Number of pages7
JournalJournal of Electron Spectroscopy and Related Phenomena
Issue number1
StatePublished - Mar 2003


  • C-H resonances
  • DV-Xα calculation
  • MSC method


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