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Mulliken charges arise from the Mulliken population analysis [1] [2] and provide a means of estimating partial atomic charges from calculations carried out by the methods of computational chemistry, particularly those based on the linear combination of atomic orbitals molecular orbital method, and are routinely used as variables in linear regression (QSAR [3]) procedures. [4]
The valence of a bond, S, is defined as the number of electron pairs forming the bond. In general this is not an integral number. Since each of the terminal atoms contributes equal numbers of electrons to the bond, the bond valence is also equal to the number of valence electrons that each atom contributes.
Electronegativity, symbolized as χ, is the tendency for an atom of a given chemical element to attract shared electrons (or electron density) when forming a chemical bond. [1] An atom's electronegativity is affected by both its atomic number and the distance at which its valence electrons reside from the charged nucleus. The higher the ...
Formal charges in ozone and the nitrate anion. In chemistry, a formal charge (F.C. or q*), in the covalent view of chemical bonding, is the hypothetical charge assigned to an atom in a molecule, assuming that electrons in all chemical bonds are shared equally between atoms, regardless of relative electronegativity.
The number density (symbol: n or ρ N) is an intensive quantity used to describe the degree of concentration of countable objects (particles, molecules, phonons, cells, galaxies, etc.) in physical space: three-dimensional volumetric number density, two-dimensional areal number density, or one-dimensional linear number density.
This connection comes from the Mulliken electronegativity scale. By inserting the energetic definitions of the ionization potential and electron affinity into the Mulliken electronegativity, it is seen that the Mulliken chemical potential is a finite difference approximation of the electronic energy with respect to the number of electrons, i.e.,
Bent's rule can be extended to rationalize the hybridization of nonbonding orbitals as well. On the one hand, a lone pair (an occupied nonbonding orbital) can be thought of as the limiting case of an electropositive substituent, with electron density completely polarized towards the central atom.
Let ρ denote the number density of electrons, and φ the electric potential. At first, the electrons are evenly distributed so that there is zero net charge at every point. Therefore, φ is initially a constant as well. We now introduce a fixed point charge Q at the origin. The associated charge density is Qδ(r), where δ(r) is the Dirac ...