Study of outer valence orbitals of carbon dioxide by (e, 2e) spectroscopy

X. J. Chen, G. Ouyang, C. C. Jia, L. L. Peng, C. K. Xu, S. X. Tian, K. Z. Xu

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Abstract

By using symmetric non-coplanar electron momentum spectroscopy at impact energy of 1200 eV plus binding energy, valence shell binding energy spectra of carbon dioxide have been obtained. The experimental momentum profiles of four outer valence orbitals: 1πg, 1πu, 3σu, 4σg are compared with theoretical profiles calculated by Hartree-Fock and density functional theory (DFT-B3LYP) methods using both 6-311++G* and double-zeta basis sets. The experimental results are in good agreement with the calculated results. A minimum at p≈1.2 a.u. for the 3σu orbital is found. The experimental momentum profiles generally agree better with the profiles calculated by the DFT method than those by the HF method. The position and momentum space density maps for four outer valence orbitals of CO2 are also presented.

Original languageEnglish (US)
Pages (from-to)273-282
Number of pages10
JournalJournal of Electron Spectroscopy and Related Phenomena
Volume107
Issue number3
DOIs
StatePublished - Jun 2000
Externally publishedYes

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ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Radiation
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Spectroscopy
  • Physical and Theoretical Chemistry

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