分子轨道
Molecular orbital (MO) theory uses a linear combination of atomic orbitals (LCAO) to represent molecular orbitals resulting from bonds between atoms. These are often divided into three types, bonding, antibonding, and non-bonding. A bonding orbital concentrates electron density in the region "between" a given pair of atoms, so that its electron density will tend to attract each of the two nuclei toward the other and hold the two atoms together. An anti-bonding orbital concentrates electron density "behind" each nucleus (i.e. on the side of each atom which is farthest from the other atom), and so tends to pull each of the two nuclei away from the other and actually weaken the bond between the two nuclei. Electrons in non-bonding orbitals tend to be associated with atomic orbitals that do not interact positively or negatively with one another, and electrons in these orbitals neither contribute to nor detract from bond strength.