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

Sviataslau V. Kohut; Rogelio Cuevas-Saavedra; Viktor N. Staroverov

doi:10.1063/1.4961071

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

The Journal of Chemical Physics ◽

10.1063/1.4961071 ◽

2016 ◽

Vol 145 (7) ◽

pp. 074113 ◽

Cited By ~ 13

Author(s):

Sviataslau V. Kohut ◽

Rogelio Cuevas-Saavedra ◽

Viktor N. Staroverov

Keyword(s):

Ionization Energy ◽

Average Local Ionization Energy

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Identifying the Most Energetic Electrons in a Molecule: The Highest Occupied Molecular Orbital and the Average Local Ionization Energy

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2021.113192 ◽

2021 ◽

pp. 113192

Author(s):

Felipe A. Bulat ◽

Jane S. Murray ◽

Peter Politzer

Keyword(s):

Molecular Orbital ◽

Ionization Energy ◽

Energetic Electrons ◽

Highest Occupied Molecular Orbital ◽

Average Local Ionization Energy

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Average local ionization energy generalized to correlated wavefunctions

The Journal of Chemical Physics ◽

10.1063/1.4893424 ◽

2014 ◽

Vol 141 (8) ◽

pp. 084107 ◽

Cited By ~ 27

Author(s):

Ilya G. Ryabinkin ◽

Viktor N. Staroverov

Keyword(s):

Ionization Energy ◽

Average Local Ionization Energy

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

Journal of Molecular Modeling ◽

10.1007/s00894-012-1693-8 ◽

2012 ◽

Vol 19 (7) ◽

pp. 2825-2833 ◽

Cited By ~ 27

Author(s):

Jane S. Murray ◽

Zenaida Peralta-Inga Shields ◽

Pat Lane ◽

Laura Macaveiu ◽

Felipe A. Bulat

Keyword(s):

Ionization Energy ◽

Average Local Ionization Energy

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The average local ionization energy and Fukui function of l-ascorbate, the local reactivity descriptors of antioxidant reactivity

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2014.09.008 ◽

2014 ◽

Vol 1049 ◽

pp. 1-6 ◽

Cited By ~ 7

Author(s):

Cvijeta Jakobušić Brala ◽

Ivana Fabijanić ◽

Ana Karković Marković ◽

Viktor Pilepić

Keyword(s):

Ionization Energy ◽

Fukui Function ◽

Reactivity Descriptors ◽

Local Reactivity ◽

Average Local Ionization Energy ◽

Local Reactivity Descriptors

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Connection between the average local ionization energy and the Fukui function

Chemical Physics Letters ◽

10.1016/j.cplett.2005.03.041 ◽

2005 ◽

Vol 407 (1-3) ◽

pp. 143-146 ◽

Cited By ~ 26

Author(s):

Alejandro Toro-Labbé ◽

Pablo Jaque ◽

Jane S. Murray ◽

Peter Politzer

Keyword(s):

Ionization Energy ◽

Fukui Function ◽

Average Local Ionization Energy

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Electronegativity and Average Local Ionization Energy

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc20050550 ◽

2005 ◽

Vol 70 (5) ◽

pp. 550-558 ◽

Cited By ~ 16

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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