Born–Huang expansion
E4701
The Born–Huang expansion is a quantum mechanical method that systematically improves upon the Born–Oppenheimer approximation by including couplings between electronic and nuclear motions in molecular systems.
Statements (41)
| Predicate | Object |
|---|---|
| instanceOf |
molecular quantum mechanics method
ⓘ
quantum mechanical method ⓘ theoretical chemistry concept ⓘ |
| accountsFor |
nonadiabatic transitions
ⓘ
vibronic coupling ⓘ |
| applicableWhen |
Born–Oppenheimer approximation breaks down
ⓘ
electronic states are close in energy ⓘ |
| appliesTo |
coupled electron–nuclear motion
ⓘ
molecular systems ⓘ |
| assumes | separation of electronic and nuclear coordinates as a starting point ⓘ |
| basedOn | Born–Oppenheimer approximation ⓘ |
| category |
approximation method in quantum chemistry
ⓘ
perturbative treatment of nonadiabatic effects ⓘ |
| decomposes | molecular wavefunction into electronic and nuclear parts ⓘ |
| describes | electronic and nuclear motions beyond the adiabatic approximation ⓘ |
| extends | adiabatic representation of molecular states ⓘ |
| field |
molecular physics
ⓘ
quantum mechanics ⓘ theoretical chemistry ⓘ |
| frameworkFor | systematic inclusion of electron–nuclear coupling terms ⓘ |
| improvesUpon | Born–Oppenheimer approximation ⓘ |
| includes |
couplings between electronic and nuclear motions
ⓘ
nonadiabatic couplings ⓘ |
| introducedIn | Born and Huang’s work on crystal lattice dynamics ⓘ |
| introduces | corrections to adiabatic potential energy surfaces ⓘ |
| mathematicalForm |
coupled electronic state expansion
ⓘ
series expansion in nuclear coordinates ⓘ |
| namedAfter |
Kun Huang
ⓘ
Max Born ⓘ |
| purpose |
to account for breakdown of the adiabatic approximation
ⓘ
to systematically improve the Born–Oppenheimer approximation ⓘ |
| relatedTo |
conical intersections
ⓘ
diabatic and adiabatic representations ⓘ molecular spectroscopy ⓘ nonadiabatic dynamics ⓘ |
| requires | calculation of nonadiabatic coupling matrix elements ⓘ |
| usedIn |
high-precision molecular structure calculations
ⓘ
molecular spectroscopy line-shape analysis ⓘ theory of vibronic spectra ⓘ |
| uses | expansion of the total molecular wavefunction ⓘ |
| wavefunctionType | total electron–nuclear wavefunction ⓘ |
Referenced by (1)
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