Born–Oppenheimer approximation in optical cavities: from success to breakdown

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 cont...

Descripción completa

Detalles Bibliográficos
Autores principales: Fábri, Csaba, Halász, Gábor J., Cederbaum, Lorenz S., Vibók, Ágnes
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2020
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8179040/
https://www.ncbi.nlm.nih.gov/pubmed/34163887
http://dx.doi.org/10.1039/d0sc05164k
Descripción
Sumario: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.

Ejemplares similares