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...
Saved in:
| Main Authors: | , , , |
|---|---|
| Format: | Article (Journal) |
| Language: | English |
| Published: |
2021
|
| In: |
Chemical science
Year: 2020, Volume: 12, Issue: 4, Pages: 1251-1258 |
| ISSN: | 2041-6539 |
| DOI: | 10.1039/D0SC05164K |
| Online Access: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1039/D0SC05164K Verlag, lizenzpflichtig, Volltext: https://pubs.rsc.org/en/content/articlelanding/2021/sc/d0sc05164k 
|
| Author Notes: | Csaba Fábri, Gábor J. Halász, Lorenz S. Cederbaum and Ágnes Vibók |
| Summary: | 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. |
|---|---|
| Item Description: | First published 13 Nov 2020 Gesehen am 08.04.2021 |
| Physical Description: | Online Resource |
| ISSN: | 2041-6539 |
| DOI: | 10.1039/D0SC05164K |