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molecular orbital theory (MO) 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.

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The Molecular Orbital Theory,  developed by Robert S. Mullikan, incorporates the wave like characteristics of electrons in describing bonding behavior. In Molecular Orbital Theory, the bonding between atoms is described as a combination of their atomic orbitals. While the Valence Bond Theory and Lewis Structures sufficiently explain simple models, the Molecular Orbital Theory provides answers to more complex questions. In the Molecular Orbital Theory, the electrons are delocalized. Electrons are considered delocalized when they are not assigned to a particular atom or bond. Instead, the electrons are “smeared out” across the molecule. The Molecular Orbital Theory allows one to predict the distribution of electrons in a molecule which in turn can help predict molecular properties such as shape, magnetism, and Bond Order.
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