Machine learningMolecular Approximation

Born-Oppenheimer Approximation

The Born-Oppenheimer (BO) Approximation is a foundational assumption in molecular quantum mechanics that nuclei can be treated as fixed while solving for electrons, and vice versa. Introduced by Born and Oppenheimer in 1927, this separation reduces the complex many-body electronic-nuclear problem to a sequence of simpler problems, enabling nearly all molecular calculations.

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Sources

  1. Born, M., Oppenheimer, J. R. (1927). Zur Quantentheorie der Moleküle. Annalen der Physik, 84, 457–484. DOI: 10.1002/andp.19273892002
  2. Longuet-Higgins, H. C. (1975). The intersection of potential energy surfaces in polyatomic molecules. Proceedings of the Royal Society A, 344, 147–156. DOI: 10.1098/rspa.1975.0095
  3. Szabo, A., Ostlund, N. S. (2012). Modern Quantum Chemistry. Dover Publications. link

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ScholarGateBorn-Oppenheimer Approximation (Born-Oppenheimer Approximation). Retrieved 2026-06-04 from https://scholargate.app/tr/quantum-computing/born-oppenheimer-approximation