Born-Oppenheimer approximation

For these systems, it is necessary to go beyond the Born-Oppenheimer approximation.

The Born-Oppenheimer approximation, on the other hand, provides the lower-bound for this value.

Many quantum chemical studies assume the nuclei are at rest (Born-Oppenheimer approximation).

This is a consequence of the Born-Oppenheimer approximation.

Electronic structure problem arise from the Born-Oppenheimer approximation.

In theoretical chemistry, the vibronic coupling is neglected within the Born-Oppenheimer approximation.

In chemistry, calculation of molecular orbitals typically also assume the Born-Oppenheimer approximation.

This principle, called the Born-Oppenheimer approximation.

This is the Born-Oppenheimer approximation introduced by Born and Oppenheimer in 1927.

The Born-Oppenheimer approximation is inherently assumed.

In either case the adiabatic or Born-Oppenheimer approximation fails and vibronic couplings have to be taken into account.

This is valid in a non-relativistic treatment within the Born-Oppenheimer approximation, and assuming point-like nuclei.

The term values of the ro-vibrational states are found (in the Born-Oppenheimer approximation) by combining the expressions for vibration and rotation.

Resources related to the Born-Oppenheimer approximation:

Diabatic in quantum chemistry, the potential energy surfaces are obtained within the adiabatic or Born-Oppenheimer approximation.

It takes into account diagonal nonadiabatic effects in the electronic Hamiltonian than the Born-Oppenheimer approximation.

Solution of these coupled equations gives an approximation for energy and wavefunction that goes beyond the Born-Oppenheimer approximation.

In the vicinity of conical intersections, the Born-Oppenheimer approximation breaks down, allowing non-adiabatic processes to take place.

It is only when both limits are attained that the exact solution, up to the Born-Oppenheimer approximation, is obtained.)

The geometries for which the potential energy surfaces are avoiding to cross are the locus where the Born-Oppenheimer approximation fails.

The Born-Oppenheimer approximation, which allows for the separation of electronic and nuclear motions, can simplify the Schrödinger equation.

The motivation to calculate diabatic potentials often occurs when the Born-Oppenheimer approximation does not hold, or is not justified for the molecular system under study.

Starting from the many-body wavefunction, an adiabatic approximation is made with respect to the nuclear and electronic coordinates (the Born-Oppenheimer approximation).

The Born-Huang approximation shares the same applicability as the Born-Oppenheimer approximation and requires that the electronic states involved are well separated.

In fact, with a small additional cost, the accuracy of energy under Born-Huang approximation is very similar to that obtained under Born-Oppenheimer approximation.