Born–Oppenheimer approximation

E1297

molecular quantum mechanics method quantum mechanical approximation theoretical chemistry concept

The Born–Oppenheimer approximation is a fundamental method in molecular quantum mechanics that simplifies calculations by treating nuclear motion as much slower than electronic motion, allowing their behaviors to be separated.

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Observed surface forms (1)

Surface form	Occurrences
Born–Oppenheimer molecular dynamics	1

Statements (49)

Predicate	Object
instanceOf	molecular quantum mechanics method ⓘ quantum mechanical approximation ⓘ theoretical chemistry concept ⓘ
appliesTo	molecular ions ⓘ molecules ⓘ polyatomic molecules ⓘ
approximationType	adiabatic approximation ⓘ clamped-nuclei approximation ⓘ
assumes	electronic wavefunction depends parametrically on nuclear coordinates ⓘ nuclear kinetic energy operator can be neglected in electronic problem ⓘ
basedOnAssumption	electronic and nuclear motions can be separated ⓘ nuclei move much more slowly than electrons ⓘ
coreIdea	electrons adjust instantaneously to nuclear positions ⓘ separation of electronic and nuclear wavefunctions ⓘ
enables	calculation of molecular electronic structure ⓘ definition of potential energy surfaces ⓘ vibrational and rotational spectroscopy analysis ⓘ
field	molecular physics ⓘ quantum chemistry ⓘ theoretical chemistry ⓘ
hasLimitation	breaks down for strong nonadiabatic couplings ⓘ breaks down near conical intersections ⓘ less accurate for highly excited electronic states ⓘ less accurate for light nuclei such as hydrogen ⓘ
hasRefinement	Born–Huang expansion ⓘ diabatic representation methods ⓘ nonadiabatic coupling corrections ⓘ
historicalPublicationYear	1927 ⓘ
importantFor	chemical reaction dynamics ⓘ computational chemistry ⓘ interpretation of molecular spectra ⓘ photochemistry ⓘ solid-state physics models of lattice vibrations ⓘ
introducedIn	paper by Max Born and J. Robert Oppenheimer ⓘ
namedAfter	J. Robert Oppenheimer ⓘ Max Born ⓘ
relatedConcept	adiabatic potential energy surface ⓘ conical intersection ⓘ nonadiabatic transitions ⓘ vibronic coupling ⓘ
resultsIn	effective nuclear Hamiltonian on a potential energy surface ⓘ separate electronic and nuclear Schrödinger equations ⓘ
usedIn	Born–Oppenheimer approximation self-linksurface differs ⓘ surface form: Born–Oppenheimer molecular dynamics Franck–Condon principle ⓘ Hartree–Fock calculations ⓘ ab initio quantum chemistry ⓘ density functional theory ⓘ molecular dynamics simulations ⓘ vibronic coupling analysis ⓘ

Referenced by (9)

Full triples — surface form annotated when it differs from this entity's canonical label.

Born–Huang expansion → basedOn → Born–Oppenheimer approximation ⓘ

Franck–Condon principle → basedOn → Born–Oppenheimer approximation ⓘ

Born–Huang expansion → improvesUpon → Born–Oppenheimer approximation ⓘ

Longuet-Higgins theorem in molecular symmetry → involves → Born–Oppenheimer approximation ⓘ

Max Born → knownFor → Born–Oppenheimer approximation ⓘ

Julius → notableIdea → Born–Oppenheimer approximation ⓘ

subject surface form: Julius Robert Oppenheimer

Franck–Condon principle → relatedTo → Born–Oppenheimer approximation ⓘ

Herzberg–Teller approximation → relatedTo → Born–Oppenheimer approximation ⓘ

Born–Oppenheimer approximation → usedIn → Born–Oppenheimer approximation self-linksurface differs ⓘ

this entity surface form: Born–Oppenheimer molecular dynamics