Born-Oppenheimer approximation in optical cavities: from success to breakdown.

ABSTRACT: The coupling of a molecule and a cavity induces nonadiabaticity in the molecule which makes the description of its dynamics complicated. For polyatomic molecules, reduced-dimensional models and the use of the Born-Oppenheimer approximation (BOA) may remedy the situation. It is demonstrated that contrary to expectation, BOA may even fail in a one-dimensional model and is generally expected to fail in two- or more-dimensional models due to the appearance of conical intersections induced by the cavity.

SUBMITTER: Fabri C 

PROVIDER: S-EPMC8179040 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature