Core electrons lone pairs

Consider only one 2pz AO per aromatic atom. (Ignore all hydrogens, core electrons, "sigma bond" electrons, lone pairs, etc.)... 

The octet rule states that an atom will give up, accept, or share electrons in order to fill its outer shell or attain an outer shell with eight electrons. Electropositive elements readily lose electrons electronegative elements readily acquire electrons. The electronic configuration of an atom describes the orbitals occupied by the atom s electrons. Electrons in inner shells are called core electrons electrons in the outermost shell are called valence electrons. Lone-pair electrons are valence electrons that are not used in... 

The shortening of the H-0 bond raises the density of the core and bonding electrons in the under-coordinated molecules, which in turn polarizes the nonbonding electron lone pairs on oxygen. 

A covalent bond also occurs in Cl. In the chlorine molecule, the two chlorine atoms are attracted to the same pair of electrons. Each chlorine atom has seven valence electrons in the third energy level and requires one more electron to form an electron core with an argon electron configuration. Each chlorine atom contributes one electron to the bonded pair shared by the two atoms. The remaining six valence electrons of each chlorine atom are not involved in bonding. They are variously called nonbonding electrons, lone pair electrons, or unshared electron pairs. 

Molecular orbitals are not unique. The same exact wave function could be expressed an infinite number of ways with different, but equivalent orbitals. Two commonly used sets of orbitals are localized orbitals and symmetry-adapted orbitals (also called canonical orbitals). Localized orbitals are sometimes used because they look very much like a chemist s qualitative models of molecular bonds, lone-pair electrons, core electrons, and the like. Symmetry-adapted orbitals are more commonly used because they allow the calculation to be executed much more quickly for high-symmetry molecules. Localized orbitals can give the fastest calculations for very large molecules without symmetry due to many long-distance interactions becoming negligible. 

Once computed on a 3D grid from a given ab initio wave function, the ELF function can be partitioned into an intuitive chemical scheme [30], Indeed, core regions, denoted C(X), can be determined for any atom, as well as valence regions associated to lone pairs, denoted V(X), and to chemical bonds (V(X,Y)). These ELF regions, the so-called basins (denoted 2), match closely the domains of Gillespie s VSEPR (Valence Shell Electron Pair Repulsion) model. Details about the ELF function and its applications can be found in a recent review paper [31],... 

It is important to point out that recent results on density based overlap integrals [16] confirm the interest of the formulation of Erep as a sum of bond-bond, bond-lone pair and lone pair-lone pair repulsion indeed, core electrons do not contribute to the value of the overlap integrals. 

For AX molecules with no lone pairs in the valence shell of A, both the VSEPR model and the LCP model predict the same geometries, namely AX2 linear, AX3 equilateral triangular, AX4 tetrahedral, AX5 trigonal bipyramidal, and AX octahedral. Indeed Bent s tangent sphere model can be used equally as a model of the packing of spherical electron pair domains and as a model of the close packing of spherical ligands around the core of the central atom. 

Figure 5.10 Representation of the formation of the lone pair in the PF3 molecule, (a) An isolated P3 + ion consisting of a P5+ core surrounded by two nonbonding electrons in a spherical distribution, (b) Three approaching F ions distort the distribution of the two valence shell electrons pushing them to one side of the P5+ core, (c) When the F ligands reach their equilibrium positions, the two nonbonding electrons are localized into a lone pair, which acts as a pseudo-ligand giving the PF3 molecule its pyramidal geometry.

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