For a neutral atom the electronegativity is defined as χ = (- dE/dN)N = 0 where dE is the energy change which accompanies the change in charge dN and should be expressed in the units energy per electron. Similarly the value of (- dE/dN)N = -1 represents the electronegativity of ...
covers the same range of numerical values: this is known as an electronegativity in Pauling units...
Let E(N) be a ground-state electronic energy as a function of the number of electrons N. As is well-known, the derivative of E(N) with respect to N, keeping nuclear charges Z fixed, is the chemical potential ..mu.. or the negative of the absolute electronegativity chi: ..mu.. =...
A formulation of atomic electronegativity that does prove to be effective is to express it as the average local ionization energy on an outer contour of the atom's electronic density. 展开 关键词: Electronegativity Electronic chemical potential Average local ionization energy ...
1989, 111, 9003-9014 9003ElectronegativityIs theAverageOne-ElectronEnergyof theValence-Shell Electrons in Ground-State Free AtomsLeland C. AllenContribution from the Department of Chemistry, Princeton University,Princeton, New Jersey08544-1009. Received February 27, 1989Abstract: It is argued that ...
Thus, it is evident that the local charge transfer in the SiO2 structure between the Si adatom and adjacent O atoms changes the ionic energy term D but leaves the covalent bond energy almost unaffected. This effect makes sense given that the dangling bond on the Si adatom of SiO2 maintains ...
Electronegativity is crucial for explaining various aspects, ranging from the energy of chemical bonds to the (in)stability of chemical compounds. It is expected to correlate with numerous physical properties of materials, including mechanical (such as hardness) and electronic properties, as well as ...
Electronegativity values from thermochemical data
All calculations related to these molecules were performed in gas phase and at various level of B3LYP and HF method using Gaussian package program. As a result of examinations made considering quantum chemical parameters such as chemical hardness, electronegativity, chemical potential HOMO-LUMO energy ...
He noticed that the bond energy E(AB) in a molecule AB is always greater than the mean of the bond energies E(AA) + E(BB) in the homonuclear species AA and BB. His argument was that in an "ideal" covalent bond E(AB) should equal this mean, and that the "excess" bond energy ...