average local ionization energies
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Average Local Ionization Energies as a Route to Intrinsic Atomic Electronegativities

2011 ◽  
Vol 7 (2) ◽  
pp. 377-384 ◽  
Author(s):  
Peter Politzer ◽  
Zenaida Peralta-Inga Shields ◽  
Felipe A. Bulat ◽  
Jane S. Murray
Keyword(s):  
Ionization Energies ◽  
Average Local Ionization Energies

Average Local Ionization Energies in the Hartree−Fock and Kohn−Sham Theories

2009 ◽  
Vol 113 (7) ◽  
pp. 1384-1389 ◽  
Author(s):  
Felipe A. Bulat ◽  
Mel Levy ◽  
Peter Politzer
Keyword(s):  
Ionization Energies ◽  
Hartree Fock ◽  
Average Local Ionization Energies

Electronegativity and Average Local Ionization Energy

2005 ◽  
Vol 70 (5) ◽  
pp. 550-558 ◽  
Author(s):  
Peter Politzer ◽  
Jane S. Murray ◽  
M. Edward Grice
Keyword(s):  
Ground State ◽  
Ionization Energy ◽  
Valence Electron ◽  
Electronic Density ◽  
Average Valence ◽  
Average Local Ionization Energy ◽  
Valence Electrons ◽  
Ground State Atom ◽  
Average Local Ionization Energies ◽  
Calculated Average

A variation of an earlier formulation of electronegativity by Allen, as the average valence electron ionization energy of a ground-state atom, is proposed. It is shown that the calculated average local ionization energies on the 0.001 a.u. electronic density contours of atoms correlate very well with Allen's values. Our procedure makes it unnecessary to enumerate valence electrons, which can be a problem due to interpenetration of shells.

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