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.

The Average Valence Electron Number: Is it a relevant parameter for Ni2MnGa Alloys?

2009 ◽  
Vol 1200 ◽  
Author(s):  
Kristin Neumann ◽  
Khaled Elmashai ◽  
Tilmann Hickel ◽  
Klaus-Ulrich Neumann ◽  
Bachir Ouladdiaf ◽  
...  
Keyword(s):  
Valence Electron ◽  
Relevant Parameter ◽  
Electron Number ◽  
Martensitic Phase Transition ◽  
Average Valence ◽  
Alloy Series ◽  
Valence Electrons ◽  
Local Lattice ◽  
Lattice Distortions ◽  
Ferromagnetic Ordering

AbstractThe influence is investigated of the average valence electron number on the systematic changes of a Ni2MnGa based alloy series. The experimental investigation focuses on an isoelectronic alloy series Ni2Mnx(CrFe)1-x/2Ga for which the average valence electron number is unchanged for any value of x. Based on the changes of physical properties of alloys in this series compared to Ni2MnGa it is argued that local lattice distortions are more relevant for driving the change in alloy characteristics, such as the martensitic phase transition temperature or the ferromagnetic ordering temperature, than the band filling by valence electrons.

scholarly journals Structural simplicity and complexity of compressed calcium: electronic origin

2014 ◽  
Vol 70 (3) ◽  
pp. 423-428 ◽  
Author(s):  
Valentina F. Degtyareva
Keyword(s):  
Valence Electron ◽  
Interaction Model ◽  
Outer Core ◽  
Electron Number ◽  
Fermi Sphere ◽  
Simple Cubic ◽  
Valence Electrons ◽  
Cubic Structure ◽  
Structural Simplicity ◽  
Tetragonal Cell

A simple cubic structure with one atom in the unit cell found in compressed calcium is counterintuitive to the traditional view of a tendency towards densely packed structures with an increase in pressure. To understand this unusual transformation it is necessary to assume electron transfer from the outer core band to the valence band, and an increase of valence electron number for calcium from 2 to ∼ 3.5. This assumption is supported by the Fermi sphere–Brillouin zone interaction model that increases under compression. The recently found structure of Ca-VII with a tetragonal cell containing 32 atoms (tI32) is similar to that in the intermetallic compound In5Bi3with 3.75 valence electrons per atom. Structural relations are analyzed in terms of electronic structure resemblance. Correlations of structure and physical properties of Ca are discussed.

The Photoelectron Spectrum of 1-Bromonortricyclene

1985 ◽  
Vol 38 (1) ◽  
pp. 69 ◽  
Author(s):  
EW Della ◽  
PE Pigou ◽  
MK Livett ◽  
JB Peel
Keyword(s):  
Energy Range ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Density Of States ◽  
Ionization Energy ◽  
Photoelectron Spectrum ◽  
Valence Electron ◽  
Alkyl Halide ◽  
High Density ◽  
Molecular Orbital Calculations

The He I photoelectron spectrum of 1-bromotricyclo[2.2.1.02.6] heptane (1- bromonortricyclene ) is compared with that of the parent alkane . Extensive conjugation between bromine and alkane orbitals in the low ionization-energy range produces a complex band pattern which is adequately described by ab initio valence-electron molecular orbital calculations. Consequently 1-bromo-nortricyclene presents a rare example of an alkyl halide in which the halogen character is neither highly localized nor smeared over a high density of states.

Resonance interaction between one excited and one ground state atom

2003 ◽  
Vol 22 (1) ◽  
pp. 47-52 ◽  
Author(s):  
M. Boström ◽  
J.J. Longdell ◽  
D.J. Mitchell ◽  
B.W. Ninham
Keyword(s):  
Ground State ◽  
Resonance Interaction ◽  
Ground State Atom

scholarly journals Localization of the valence electron of endohedrally confined hydrogen, lithium and sodium in fullerene cages

2016 ◽  
Vol 30 (09) ◽  
pp. 1650055 ◽  
Author(s):  
Eloisa Cuestas ◽  
Pablo Serra
Keyword(s):  
Short Range ◽  
Valence Electron ◽  
Neutral Atom ◽  
Fullerene Molecule ◽  
Classical Formula ◽  
Electronic Density ◽  
Jones Potential ◽  
Lennard Jones ◽  
Guest Atom ◽  
Atomic States

The localization of the valence electron of [Formula: see text], [Formula: see text] and [Formula: see text] atoms enclosed by three different fullerene molecules is studied. The structure of the fullerene molecules is used to calculate the equilibrium position of the endohedrally atom as the minimum of the classical [Formula: see text]-body Lennard–Jones potential. Once the position of the guest atom is determined, the fullerene cavity is modeled by a short range attractive shell according to molecule symmetry, and the enclosed atom is modeled by an effective one-electron potential. In order to examine whether the endohedral compound is formed by a neutral atom inside a neutral fullerene molecule [Formula: see text]@[Formula: see text] or if the valence electron of the encapsulated atom localizes in the fullerene giving rise to a state with the form [Formula: see text]@[Formula: see text], we analyze the electronic density, the projections onto free atomic states and the weights of partial angular waves.

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