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

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

Research output: Contribution to journalArticle

6 Citations (Scopus)

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

Fingerprint

Carbon Dioxide
carbon dioxide
Carbon dioxide
Momentum
Spectroscopy
valence
momentum
orbitals
profiles
Binding energy
Discrete Fourier transforms
spectroscopy
binding energy
space density
Density functional theory
energy spectra
density functional theory
Electrons
electrons
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

Study of outer valence orbitals of carbon dioxide by (e, 2e) spectroscopy. / Chen, X. J.; Ouyang, G.; Jia, C. C.; Peng, Leilei; Xu, C. K.; Tian, S. X.; Xu, K. Z.

In: Journal of Electron Spectroscopy and Related Phenomena, Vol. 107, No. 3, 06.2000, p. 273-282.

Research output: Contribution to journalArticle

Chen, X. J. ; Ouyang, G. ; Jia, C. C. ; Peng, Leilei ; Xu, C. K. ; Tian, S. X. ; Xu, K. Z. / Study of outer valence orbitals of carbon dioxide by (e, 2e) spectroscopy. In: Journal of Electron Spectroscopy and Related Phenomena. 2000 ; Vol. 107, No. 3. pp. 273-282.
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AU - Tian, S. X.

AU - Xu, K. Z.

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