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
_version_ 1783703699662569472
author Fábri, Csaba
Halász, Gábor J.
Cederbaum, Lorenz S.
Vibók, Ágnes
author_facet Fábri, Csaba
Halász, Gábor J.
Cederbaum, Lorenz S.
Vibók, Ágnes
author_sort Fábri, Csaba
collection PubMed
description 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.
format Online
Article
Text
id pubmed-8179040
institution National Center for Biotechnology Information
language English
publishDate 2020
publisher The Royal Society of Chemistry
record_format MEDLINE/PubMed
spelling pubmed-81790402021-06-22 Born–Oppenheimer approximation in optical cavities: from success to breakdown Fábri, Csaba Halász, Gábor J. Cederbaum, Lorenz S. Vibók, Ágnes Chem Sci Chemistry 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. The Royal Society of Chemistry 2020-11-13 /pmc/articles/PMC8179040/ /pubmed/34163887 http://dx.doi.org/10.1039/d0sc05164k Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Fábri, Csaba
Halász, Gábor J.
Cederbaum, Lorenz S.
Vibók, Ágnes
Born–Oppenheimer approximation in optical cavities: from success to breakdown
title Born–Oppenheimer approximation in optical cavities: from success to breakdown
title_full Born–Oppenheimer approximation in optical cavities: from success to breakdown
title_fullStr Born–Oppenheimer approximation in optical cavities: from success to breakdown
title_full_unstemmed Born–Oppenheimer approximation in optical cavities: from success to breakdown
title_short Born–Oppenheimer approximation in optical cavities: from success to breakdown
title_sort born–oppenheimer approximation in optical cavities: from success to breakdown
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8179040/
https://www.ncbi.nlm.nih.gov/pubmed/34163887
http://dx.doi.org/10.1039/d0sc05164k
work_keys_str_mv AT fabricsaba bornoppenheimerapproximationinopticalcavitiesfromsuccesstobreakdown
AT halaszgaborj bornoppenheimerapproximationinopticalcavitiesfromsuccesstobreakdown
AT cederbaumlorenzs bornoppenheimerapproximationinopticalcavitiesfromsuccesstobreakdown
AT vibokagnes bornoppenheimerapproximationinopticalcavitiesfromsuccesstobreakdown

Ejemplares similares