Molecular Orbital (MO) Theory is a sophisticated bonding model. It is generally considered to be more powerful than Lewis and Valence Bond Theories for predicting molecular properties, however this power comes at the price of complexity. In its full development, MO Theory requires complex mathematics, though the ideas behind it are simple. Atomic orbitals (AOs) that are localized on individual atoms combine to make molecular orbitals (MOs) that are distributed over the molecule. The simplest example is the molecule, dihydrogen (H2), in which two independent hydrogen 1s orbitals combine to form the sigma bonding and antibonding orbitals of the dihydrogen molecule (see figure). The MO’s are also called Linear Combinations of Atomic Orbitals (LCAO).
- 8.1: Formation of Molecular Orbitals from Atomic Orbitals
- Molecular orbital theory extends from quantum theory and the atomic orbital wavefunctions ( ψ ) described by the Schrödinger equation. While the Schrödinger equation defines a Ψ for electrons in individual atoms, we can approximate a the molecular wavefunction ( Ψ would look like if we combined the ψ of individual atoms. The addition or subtraction of wavefunctions is termed linear combination of atomic orbitals (LCAO). Molecular orbital theory applied LCAO to describe bonding.