English

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

Chemical Physics 2020-09-18 v1

Abstract

The coupling of a molecule and a cavity induces non-adiabaticity 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 generally expected to fail in two- or more-dimensional models due to the appearance of conical intersections induced by the cavity.

Keywords

Cite

@article{arxiv.2009.08304,
  title  = {Born-Oppenheimer approximation in optical cavities: from success to breakdown},
  author = {Csaba Fábri and Gábor J. Halász and Lorenz S. Cederbaum and Ágnes Vibók},
  journal= {arXiv preprint arXiv:2009.08304},
  year   = {2020}
}