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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.

The spatial and energetic properties of electrons within atoms are fixed by quantum mechanics to form orbitals that contain these electrons. While atomic orbitals contain electrons ascribed to a single atom, molecular orbitals, which surround a number of atoms in a molecule, contain valence electrons between atoms. Molecular orbital theory, which was proposed in the early twentieth century, revolutionized the study of bonding by approximating the positions of bonded electronsthe molecular orbitalsas linear combinations of atomic orbitals (LCAO).

These approximations are now made by applying the density functional theory (DFT) or HartreeFock (HF) models to the Schrdinger equation.


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Inchemistry,molecular orbital(MO)theoryis amethodfor determining molecular structure in whichelectronsare not assigned to individualbondsbetweenatoms, but are treated as moving under the influence of thenucleiin the whole molecule.The spatial and energetic properties of electrons within atoms are fixed byquantum mechanicsto form orbitals that contain these electrons. Whileatomic orbitalscontain electrons ascribed to a single atom, molecular orbitals, which surround a number of atoms in a molecule, containvalence electronsbetween atoms. Molecular orbital theory, which was proposed in the early twentieth century, revolutionized the study of bonding by approximating the positions of bonded electronsthe molecular orbitalsas linear combinations of atomic orbitals (LCAO). These approximations are now made by applying the density functions theory(DFT) orHartreeFock(HF) models to the Schrdinger equation.

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