molecular orbital theory

synonym: MO theory
https://doi.org/10.1351/goldbook.08841
Theory of quantum mechanics in which electrons in a molecule (lattice) are not assigned to particular bonds between atoms but move under the influence of all atoms.
Notes:
  1. Within the MO theory, the wave function of i-th MO, φi, is expressed as a weighted sum of all atomic orbitals, χr (method known as the linear combination of atomic orbitals, LCAO): φi=∑r=1Ncriχr where the coefficient cri is the contribution of the r-th atomic orbital to the i-th MO.
  2. MO theory is a counterpart of the valence bond theory in which electrons are assigned to individual bonds. MO theory fits perfectly for systems with delocalized electrons.
Source:
PAC, 2022, 94, 15. (Glossary of terms relating to electronic, photonic and magnetic properties of polymers (IUPAC Recommendations 2021)) on page 38 [Terms] [Paper]
Citation: 'molecular orbital theory' in IUPAC Compendium of Chemical Terminology, 5th ed. International Union of Pure and Applied Chemistry; 2025. Online version 5.0.0, 2025. https://doi.org/10.1351/goldbook.08841 RIS BibTex EndNote
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