What is "molecular orbital theory"

n. (context physics chemistry English) A method of determining the structure of a molecule by assuming that electrons are not fixed to bonds between individual atoms

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 electrons—the molecular orbitals—as linear combinations of atomic orbitals ( LCAO). These approximations are now made by applying the density functional theory (DFT) or Hartree–Fock (HF) models to the Schrödinger equation.