Representation of the complete
wavefunction as a product of an electronic and a nuclear part
where the two wave-functions may be determined separately by solving two different
Schroedinger equations. The validity of the Born–Oppenheimer approximation is founded
on the fact that the ratio of electronic to nuclear mass
(
)
is sufficiently small and the nuclei, as compared to the rapidly moving electrons,
appear to be fixed. The approximation breaks down near a point where two electronic
states acquire the same energy (see
Jahn–Teller effect). The
BO approximation is often considered as being synonymous with the
adiabatic approximation. More precisely, the latter term denotes the case when
diagonalize the electronic Hamiltonian. Thus, the
adiabatic approximation is an application of the
BO approximation.
Source:
Cite as:
IUPAC. Compendium of Chemical Terminology, 2nd ed. (the "Gold Book"). Compiled by
A. D. McNaught and A. Wilkinson. Blackwell Scientific Publications, Oxford (1997).
XML on-line corrected version: http://goldbook.iupac.org (2006-) created by M. Nic,
J. Jirat, B. Kosata; updates compiled by A. Jenkins. ISBN 0-9678550-9-8.
https://doi.org/10.1351/goldbook.