A theoretical investigation of electron relaxation accompanying core ionization in the symmetry forms of ethylene

Tomáš Ficker

doi:10.1135/cccc19823371

A theoretical investigation of electron relaxation accompanying core ionization in the symmetry forms of ethylene

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19823371 ◽

1982 ◽

Vol 47 (12) ◽

pp. 3371-3374

Author(s):

Tomáš Ficker

Keyword(s):

Ab Initio ◽

Theoretical Investigation ◽

Valence Electron ◽

Binding Energies ◽

Core Electron ◽

The Core ◽

Electron Relaxation ◽

Electron Binding Energies ◽

Electron Binding

Relaxation energies accompanying core ionization in the planar and twisted form of the C2H4 molecule have been computed in terms of single orbital contributions by means of the ab initio SCF techniques. It is shown that the 2 eV shift between the core electron binding energies of both symmetry conformers may be attributed to changes in the π-valence electron relaxation when going from the planar to the twisted form of C2H4.

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Ab initio calculation of core-electron binding energies in small molecules

Chemical Physics Letters ◽

10.1016/0009-2614(85)87033-0 ◽

1985 ◽

Vol 120 (2) ◽

pp. 163-166 ◽

Cited By ~ 5

Author(s):

P.K. Mukherjee ◽

D.P. Chong

Keyword(s):

Ab Initio ◽

Small Molecules ◽

Ab Initio Calculation ◽

Binding Energies ◽

Core Electron ◽

Electron Binding Energies ◽

Electron Binding

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Ab initio calculations of core electron binding energies and shifts in halomethanes

Theoretica Chimica Acta ◽

10.1007/bf00527434 ◽

1973 ◽

Vol 31 (2) ◽

pp. 171-182 ◽

Cited By ~ 42

Author(s):

David B. Adams ◽

David T. Clark

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Binding Energies ◽

Core Electron ◽

And Shifts ◽

Electron Binding Energies ◽

Electron Binding

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Studies of valence and core electron binding energies by a valence–electron molecular orbital theory based on model potentials

Faraday Discussions of the Chemical Society ◽

10.1039/dc9725400021 ◽

1972 ◽

Vol 54 (0) ◽

pp. 21-25 ◽

Cited By ~ 8

Author(s):

Maurice E. Schwartz

Keyword(s):

Molecular Orbital ◽

Valence Electron ◽

Binding Energies ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Core Electron ◽

Model Potentials ◽

Electron Binding Energies ◽

Electron Binding

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X-ray photoelectron spectra of inorganic molecules. 31. Satellite structure associated with the core-electron binding energies of alkyl and aryl isocyanide complexes of the transition metals

Inorganic Chemistry ◽

10.1021/ic00137a047 ◽

1982 ◽

Vol 21 (7) ◽

pp. 2791-2796 ◽

Cited By ~ 11

Author(s):

W. S. Mialki ◽

R. A. Walton

Keyword(s):

Transition Metals ◽

Binding Energies ◽

Photoelectron Spectra ◽

Core Electron ◽

Satellite Structure ◽

X Ray ◽

The Core ◽

Inorganic Molecules ◽

Electron Binding Energies ◽

Electron Binding

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The core electron binding energies of oxygen difluoride

Journal of Electron Spectroscopy and Related Phenomena ◽

10.1016/0368-2048(76)80059-x ◽

1976 ◽

Vol 9 (4) ◽

pp. 413-416 ◽

Cited By ~ 13

Author(s):

J.W. Koepke ◽

W.L. Jolly

Keyword(s):

Binding Energies ◽

Core Electron ◽

The Core ◽

Electron Binding Energies ◽

Electron Binding

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ChemInform Abstract: X-RAY PHOTOELECTRON SPECTRA OF INORGANIC MOLECULES. 31. SATELLITE STRUCTURE ASSOCIATED WITH THE CORE-ELECTRON BINDING ENERGIES OF ALKYL AND ARYL ISOCYANIDE COMPLEXES OF THE TRANSITION METALS

Chemischer Informationsdienst ◽

10.1002/chin.198240041 ◽

1982 ◽

Vol 13 (40) ◽

Author(s):

W. S. MIALKI ◽

R. A. WALTON

Keyword(s):

Transition Metals ◽

Binding Energies ◽

Photoelectron Spectra ◽

Core Electron ◽

Satellite Structure ◽

X Ray ◽

The Core ◽

Inorganic Molecules ◽

Electron Binding Energies ◽

Electron Binding

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ChemInform Abstract: AB INITIO CALCULATIONS OF CORE ELECTRON BINDING ENERGIES AND SHIFTS IN HALOMETHANES

Chemischer Informationsdienst ◽

10.1002/chin.197351072 ◽

1973 ◽

Vol 4 (51) ◽

pp. no-no

Author(s):

DAVID B. ADAMS ◽

DAVID T. CLARK

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Binding Energies ◽

Core Electron ◽

And Shifts ◽

Electron Binding Energies ◽

Electron Binding

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A study of the core electron binding energies of ozone by x-ray photoelectron spectroscopy and the Xα scattered wave method

Chemical Physics Letters ◽

10.1016/0009-2614(77)80572-1 ◽

1977 ◽

Vol 49 (2) ◽

pp. 213-217 ◽

Cited By ~ 20

Author(s):

M.Salim Banna ◽

David C. Frost ◽

Charles A. McDowell ◽

Louis Noodleman ◽

Barry Wallbank

Keyword(s):

Photoelectron Spectroscopy ◽

Scattered Wave ◽

Binding Energies ◽

Wave Method ◽

Core Electron ◽

X Ray ◽

The Core ◽

Electron Binding Energies ◽

Electron Binding

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An ab initio study of the O1s and Mg1s, Mg2s, Mg2p core electron binding energies in bulk MgO

Journal of Electron Spectroscopy and Related Phenomena ◽

10.1016/j.elspec.2019.03.009 ◽

2019 ◽

Vol 233 ◽

pp. 90-96 ◽

Cited By ~ 3

Author(s):

Felix Uhl ◽

Volker Staemmler

Keyword(s):

Ab Initio ◽

Binding Energies ◽

Ab Initio Study ◽

Core Electron ◽

Electron Binding Energies ◽

Electron Binding

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X-ray photoelectron spectroscopy of Cu–In–Se–N and Cu–In–Se thin films

Journal of Materials Research ◽

10.1557/jmr.1992.1984 ◽

1992 ◽

Vol 7 (8) ◽

pp. 1984-1986 ◽

Cited By ~ 4

Author(s):

Shigemi Kohiki ◽

Mikihiko Nishitani ◽

Takayuki Negami ◽

Takahiro Wada

Keyword(s):

Thin Film ◽

Thin Films ◽

Photoelectron Spectroscopy ◽

Binding Energies ◽

Core Electron ◽

X Ray ◽

The Core ◽

Bonding Interaction ◽

Electron Binding Energies ◽

Electron Binding

The Cu, In, and Se core-level electron binding energies of the p-type Cu–In–Se–N thin film were larger than those of the n-type Cu–In–Se thin film. The positive shift of the core-electron binding energies for the Cu–In–Se–N film is consistent with that expected from the conduction types of the films. Holes were positioned in the Cu–Se antibonding orbitals of the Cu–In–Se–N film. The analysis using the Auger parameter revealed that the Cu–Se bonding interaction is stronger for the Cu–In–Se–N film than for the Cu–In–Se film.

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