Back نظرية المدارات الجزيئية Arabic Teoría de los orbitales moleculares AST Molekulyar orbitallar nəzəriyyəsi Azerbaijani Метод на молекулните орбитали Bulgarian Teoria dels orbitals moleculars Catalan Molekülorbitaltheorie German Θεωρία των μοριακών τροχιακών Greek Teoría de los orbitales moleculares Spanish Molekulaarorbitaalide teooria Estonian Orbital molekularren teoria Basque
In chemistry, molecular orbital theory (MO theory or MOT) is a method for describing the electronic structure of molecules using quantum mechanics. It was proposed early in the 20th century. The MOT explains the paramagnetic nature of O2, which valence bond theory cannot explain.
In molecular orbital theory, electrons in a molecule are not assigned to individual chemical bonds between atoms, but are treated as moving under the influence of the atomic nuclei in the whole molecule.[1] Quantum mechanics describes the spatial and energetic properties of electrons as molecular orbitals that surround two or more atoms in a molecule and contain valence electrons between atoms.
Molecular orbital theory revolutionized the study of chemical bonding by approximating the states of bonded electrons – the molecular orbitals – as linear combinations of atomic orbitals (LCAO). These approximations are made by applying the density functional theory (DFT) or Hartree–Fock (HF) models to the Schrödinger equation.
Molecular orbital theory and valence bond theory are the foundational theories of quantum chemistry.
- ^ Daintith, J. (2004). Oxford Dictionary of Chemistry. New York: Oxford University Press. ISBN 978-0-19-860918-6.