An electron momentum spectroscopy study of the highest occupied molecular orbital of chlorotrifluoromethane

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

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

The highest occupied molecular orbital (HOMO) of chlorotrifluoromethane (CF3Cl) has been studied by binary (e, 2e) electron momentum spectroscopy (EMS) for the first time. Impact energy of 1200 eV plus binding energy and symmetric non-coplanar geometry are employed. The experimental momentum profile of HOMO is compared with Hartree-Fock (HF) and density functional theory (DFT-B3LYP) calculations. An outer-valence Green's function (OVGF) calculation of ionization potentials of outer-valence orbitals has also been carried out and compared with previous MS Xα calculations and photoelectron spectroscopy (PES) measurements.

Original languageEnglish (US)
Pages (from-to)76-80
Number of pages5
JournalChemical Physics Letters
Volume319
Issue number1-2
StatePublished - Mar 10 2000
Externally publishedYes

Fingerprint

Molecular orbitals
Momentum
molecular orbitals
Spectroscopy
momentum
Electrons
spectroscopy
valence
electrons
Ionization potential
Photoelectron spectroscopy
Binding energy
Green's function
Discrete Fourier transforms
ionization potentials
Density functional theory
Green's functions
binding energy
photoelectron spectroscopy
density functional theory

ASJC Scopus subject areas

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

Cite this

Chen, X. J., Jia, C. C., Xu, C. K., Ouyang, G., Peng, L., Tian, S. X., & Xu, K. Z. (2000). An electron momentum spectroscopy study of the highest occupied molecular orbital of chlorotrifluoromethane. Chemical Physics Letters, 319(1-2), 76-80.

An electron momentum spectroscopy study of the highest occupied molecular orbital of chlorotrifluoromethane. / Chen, X. J.; Jia, C. C.; Xu, C. K.; Ouyang, G.; Peng, Leilei; Tian, S. X.; Xu, K. Z.

In: Chemical Physics Letters, Vol. 319, No. 1-2, 10.03.2000, p. 76-80.

Research output: Contribution to journalArticle

Chen, XJ, Jia, CC, Xu, CK, Ouyang, G, Peng, L, Tian, SX & Xu, KZ 2000, 'An electron momentum spectroscopy study of the highest occupied molecular orbital of chlorotrifluoromethane', Chemical Physics Letters, vol. 319, no. 1-2, pp. 76-80.
Chen, X. J. ; Jia, C. C. ; Xu, C. K. ; Ouyang, G. ; Peng, Leilei ; Tian, S. X. ; Xu, K. Z. / An electron momentum spectroscopy study of the highest occupied molecular orbital of chlorotrifluoromethane. In: Chemical Physics Letters. 2000 ; Vol. 319, No. 1-2. pp. 76-80.
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