Issue 4, 2021
From the journal:

Chemical Science

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

Csaba Fábri, ORCID logo *ab   Gábor J. Halász, ORCID logo c   Lorenz S. Cederbaum ORCID logo d  and  Ágnes Vibók ORCID logo *ef  

* Corresponding authors

a Laboratory of Molecular Structure and Dynamics, Institute of Chemistry, Eötvös Loránd University, Pázmány Péter sétány 1/A, H-1117 Budapest, Hungary
E-mail: ficsaba@caesar.elte.hu

b MTA-ELTE Complex Chemical Systems Research Group, P.O. Box 32, H-1518 Budapest, Hungary

c Department of Information Technology, University of Debrecen, P.O. Box 400, H-4002 Debrecen, Hungary

d Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany

e Department of Theoretical Physics, University of Debrecen, PO Box 400, H-4002 Debrecen, Hungary
E-mail: vibok@phys.unideb.hu

f ELI-ALPS, ELI-HU Non-Profit Ltd, Dugonics tér 13, H-6720 Szeged, Hungary

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.

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

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Article information

DOI
https://doi.org/10.1039/D0SC05164K
Article type
Edge Article
Submitted
18 sep 2020
Accepted
12 nov 2020
First published
13 nov 2020
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY-NC license

Chem. Sci., 2021,12, 1251-1258

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

C. Fábri, G. J. Halász, L. S. Cederbaum and Á. Vibók, Chem. Sci., 2021, 12, 1251 DOI: 10.1039/D0SC05164K

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