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In chemistry, delocalized electrons are electrons in a molecule, ion or solid metal that are not associated with a single atom or a covalent bond. [1] The term delocalization is general and can have slightly different meanings in different fields: In organic chemistry, it refers to resonance in conjugated systems and aromatic compounds.
Delocalized molecular wavefunctions over the entire volume: Transition between localized sites via tunnelling (electrons) or overcoming potential barriers (ions) Inter-site distance: Bond length (less than 1 nm) Typically more than 1 nm Mean free path: Larger than the inter-site distance: Inter-site distance Mobility
Standard ab initio quantum chemistry methods lead to delocalized orbitals that, in general, extend over an entire molecule and have the symmetry of the molecule. Localized orbitals may then be found as linear combinations of the delocalized orbitals, given by an appropriate unitary transformation.
In reality, the dangling bond unbound orbital is better described by having more than half of the dangling bond wave function localized on the silicon nucleus, [2] with delocalized electron density around the three bonding orbitals, comparable to a p-orbital with more electron density localized on the silicon nucleus. The three remaining bonds ...
Oxidation state is an important index to evaluate the charge distribution within molecules. [2] The most common definition of oxidation state was established by IUPAC, [3] which let the atom with higher electronegativity takes all the bonding electrons and calculated the difference between the number of electrons and protons around each atom to assign the oxidation states.
The bond order is equal to the number of bonding electrons minus the number of antibonding electrons, divided by 2. In this example, there are 2 electrons in the bonding orbital and none in the antibonding orbital; the bond order is 1, and there is a single bond between the two hydrogen atoms. [citation needed]
Within this notation, ρ(r a,r b) dr a dr b represents the probability of finding the two electrons in their respective volume elements dr a and dr b. If these two electrons are correlated, then the probability of finding electron a at a certain position in space depends on the position of electron b, and vice versa. In other words, the product ...
The presence of such bands allows electrons in metals to behave as if they were free or delocalized electrons. These electrons are not associated with specific atoms, so when an electric field is applied, they are free to move like a gas (called Fermi gas) [137] through the material much like free electrons.