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Concept
Antibonding molecular orbital
Summary
In theoretical chemistry, an antibonding orbital is a type of molecular orbital that weakens the chemical bond between two atoms and helps to raise the energy of the molecule relative to the separated atoms. Such an orbital has one or more nodes in the bonding region between the nuclei. The density of the electrons in the orbital is concentrated outside the bonding region and acts to pull one nucleus away from the other and tends to cause mutual repulsion between the two atoms. This is in contrast to a bonding molecular orbital, which has a lower energy than that of the separate atoms, and is responsible for chemical bonds.
Antibonding molecular orbitals (MOs) are normally higher in energy than bonding molecular orbitals. Bonding and antibonding orbitals form when atoms combine into molecules. If two hydrogen atoms are initially far apart, they have identical atomic orbitals. However, as the spacing between the two atoms becomes smaller, the electron wave functions begin to overlap. The Pauli exclusion principle prohibits any two electrons (e-) in a molecule from having the same set of quantum numbers. Therefore each original atomic orbital of the isolated atoms (for example, the ground state energy level, 1s) splits into two molecular orbitals belonging to the pair, one lower in energy than the original atomic level and one higher. The orbital which is in a lower energy state than the orbitals of the separate atoms is the bonding orbital, which is more stable and promotes the bonding of the two H atoms into H2. The higher-energy orbital is the antibonding orbital, which is less stable and opposes bonding if it is occupied. In a molecule such as H2, the two electrons normally occupy the lower-energy bonding orbital, so that the molecule is more stable than the separate H atoms.
A molecular orbital becomes antibonding when there is less electron density between the two nuclei than there would be if there were no bonding interaction at all.
Official source
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