Molecular Orbital Theory
In chemistry, molecular orbital (MO) theory is a method for determining molecular structure in which electrons are not assigned to individual bonds between atoms, but are treated as moving under the influence of the nuclei in the whole molecule. In this theory, each molecule has a set of molecular orbitals, in which it is assumed that the molecular orbital wave function ψj may be written as a simple weighted sum of the n constituent atomic orbitals χi, according to the following equation:
The cij coefficients may be determined numerically by substitution of this equation into the Schrödinger equation and application of the variational principle. This method is called the linear combination of atomic orbitals (LCAO) approximation and is used in computational chemistry. An additional unitary transformation can be applied on the system to accelerate the convergence in some computational schemes. Molecular orbital theory was seen as a competitor to valence bond theory in the 1930s, before it was realized that the two methods are closely related and that when extended they become equivalent.
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... F−Xe−F subunit is described by a set of three molecular orbitals (MOs) derived from colinear p-orbitals on each atom ... The Xe−F bonds result from the combination of a filled p orbital in the central atom (Xe) with two half-filled p orbitals on the axial atoms (F), resulting in a filled bonding orbital, a filled non-bond ... The bond order for each Xe-F bonds is 1/2, since the only bonding orbital is delocalized over the two Xe-F bonds ...
... Molecular orbital (MO) theory uses a linear combination of atomic orbitals (LCAO) to represent molecular orbitals involving the whole molecule ... These are often divided into bonding orbitals, anti-bonding orbitals, and non-bonding orbitals ... A molecular orbital is merely a Schrödinger orbital that includes several, but often only two, nuclei ...
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