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.
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Hund's rule of maximum multiplicity is a rule based on observation of atomic spectra, which is used to predict the ground state of an atom or molecule with one or more open electronic shells. The rule states that for a given electron configuration, the lowest energy term is the one with the greatest value of spin multiplicity. This implies that if two or more orbitals of equal energy are available, electrons will occupy them singly before filling them in pairs.
In theoretical chemistry, the bonding orbital is used in molecular orbital (MO) theory to describe the attractive interactions between the atomic orbitals of two or more atoms in a molecule. In MO theory, electrons are portrayed to move in waves. When more than one of these waves come close together, the in-phase combination of these waves produces an interaction that leads to a species that is greatly stabilized. The result of the waves’ constructive interference causes the density of the electrons to be found within the binding region, creating a stable bond between the two species.
In chemistry, sigma bonds (σ bonds) are the strongest type of covalent chemical bond. They are formed by head-on overlapping between atomic orbitals. Sigma bonding is most simply defined for diatomic molecules using the language and tools of symmetry groups. In this formal approach, a σ-bond is symmetrical with respect to rotation about the bond axis. By this definition, common forms of sigma bonds are s+s, pz+pz, s+pz and dz2+dz2 (where z is defined as the axis of the bond or the internuclear axis).
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