Average local ionization energy generalized to correlated wavefunctions

2014 ◽  
Vol 141 (8) ◽  
pp. 084107 ◽  
Author(s):  
Ilya G. Ryabinkin ◽  
Viktor N. Staroverov
Keyword(s):  
Ionization Energy ◽  
Average Local Ionization Energy

The average local ionization energy as a tool for identifying reactive sites on defect-containing model graphene systems

2012 ◽  
Vol 19 (7) ◽  
pp. 2825-2833 ◽  
Author(s):  
Jane S. Murray ◽  
Zenaida Peralta-Inga Shields ◽  
Pat Lane ◽  
Laura Macaveiu ◽  
Felipe A. Bulat
Keyword(s):  
Ionization Energy ◽  
Average Local Ionization Energy

Connection between the average local ionization energy and the Fukui function

2005 ◽  
Vol 407 (1-3) ◽  
pp. 143-146 ◽  
Author(s):  
Alejandro Toro-Labbé ◽  
Pablo Jaque ◽  
Jane S. Murray ◽  
Peter Politzer
Keyword(s):  
Ionization Energy ◽  
Fukui Function ◽  
Average Local Ionization Energy

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.

Generalized average local ionization energy and its representations in terms of Dyson and energy orbitals

2016 ◽  
Vol 145 (7) ◽  
pp. 074113 ◽  
Author(s):  
Sviataslau V. Kohut ◽  
Rogelio Cuevas-Saavedra ◽  
Viktor N. Staroverov
Keyword(s):  
Ionization Energy ◽  
Average Local Ionization Energy
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