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

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

doi:10.1016/S0009-2614(00)00080-4

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

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

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

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 X_α calculations and photoelectron spectroscopy (PES) measurements.

Original language	English (US)
Pages (from-to)	76-80
Number of pages	5
Journal	Chemical Physics Letters
Volume	319
Issue number	1-2
DOIs	https://doi.org/10.1016/S0009-2614(00)00080-4
State	Published - Mar 10 2000

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/S0009-2614(00)00080-4

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title = "An electron momentum spectroscopy study of the highest occupied molecular orbital of chlorotrifluoromethane",

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.",

author = "Chen, {X. J.} and Jia, {C. C.} and Xu, {C. K.} and G. Ouyang and Peng, {L. L.} and Tian, {S. X.} and Xu, {K. Z.}",

year = "2000",

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TY - JOUR

T1 - An electron momentum spectroscopy study of the highest occupied molecular orbital of chlorotrifluoromethane

AU - Chen, X. J.

AU - Jia, C. C.

AU - Xu, C. K.

AU - Ouyang, G.

AU - Peng, L. L.

AU - Tian, S. X.

AU - Xu, K. Z.

PY - 2000/3/10

Y1 - 2000/3/10

N2 - 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.

AB - 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.

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DO - 10.1016/S0009-2614(00)00080-4

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-2

ER -

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

Abstract

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