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

1973 ◽  
Vol 31 (2) ◽  
pp. 171-182 ◽  
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

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

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.

Multiplet Hole Splittings of Core Electron Binding Energies in Transition Metal and Rare-Earth Ions

1973 ◽  
Author(s):  
P. S. Bagus ◽  
A. J. Freeman ◽  
F. Sasaki ◽  
Hugh C. Wolfe ◽  
C. D. Graham ◽  
...  
Keyword(s):  
Rare Earth ◽  
Transition Metal ◽  
Binding Energies ◽  
Rare Earth Ions ◽  
Core Electron ◽  
Electron Binding Energies ◽  
Electron Binding

scholarly journals Chemical Effects on Core‐Electron Binding Energies in Iodine and Europium

1968 ◽  
Vol 48 (8) ◽  
pp. 3779-3794 ◽  
Author(s):  
C. S. Fadley ◽  
S. B. M. Hagstrom ◽  
M. P. Klein ◽  
D. A. Shirley
Keyword(s):  
Binding Energies ◽  
Core Electron ◽  
Chemical Effects ◽  
Electron Binding Energies ◽  
Electron Binding
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