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

      research-article
      Author(s): , , ,
      Publication date (Electronic, pub):
      Publication date (Electronic, collection):
      Journal: Chemical Science
      Publisher: The Royal Society of Chemistry

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          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.

          Abstract

          The coupling of a molecule and a cavity induces nonadiabaticity in the molecule which makes the description of its dynamics complicated.

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          Most cited references6

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          Conical Intersections

          Wolfgang Domcke, David Yarkony, Horst Köppel (2004)
          Book 0 comments Cited 230 times – based on 0 reviews
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            Beyond Born-Oppenheimer

            Michael Baer (2006)
            Book 0 comments Cited 115 times – based on 0 reviews
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              Atom–Photon Interactions: Basic Processes and Applications

              C. Cohen-Tannoudji, C. COHEN-TANNOUDJI, C. Cohen-Tannoudji … (2004)
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                Author and article information

                Journal
                Journal ID (nlm-ta): Chem Sci
                Journal ID (iso-abbrev): Chem Sci
                Journal ID (publisher-id): SC
                Journal ID (coden): CSHCBM
                Title: Chemical Science
                Publisher: The Royal Society of Chemistry
                ISSN (Print): 2041-6520
                ISSN (Electronic): 2041-6539
                Publication date (Electronic, pub): 13 November 2020
                Publication date (Electronic, collection): 28 January 2021
                Publication date PMC-release: 13 November 2020
                Volume: 12
                Issue: 4
                Pages: 1251-1258
                Affiliations
                [a] Laboratory of Molecular Structure and Dynamics, Institute of Chemistry, Eötvös Loránd University Pázmány Péter sétány 1/A H-1117 Budapest Hungary ficsaba@ 123456caesar.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 vibok@ 123456phys.unideb.hu
                [f] ELI-ALPS, ELI-HU Non-Profit Ltd Dugonics tér 13 H-6720 Szeged Hungary
                Author information
                https://orcid.org/0000-0001-9746-1548
                https://orcid.org/0000-0002-7010-4302
                https://orcid.org/0000-0002-4598-0650
                https://orcid.org/0000-0001-6821-9525
                Article
                Publisher ID: d0sc05164k
                DOI: 10.1039/d0sc05164k
                PMC ID: 8179040
                SO-VID: d692d30b-0662-4e0a-a46f-9959b67190fd
                Copyright © This journal is © The Royal Society of Chemistry
                History
                Date received : 18 September 2020
                Date accepted : 12 November 2020
                Page count
                Pages: 8
                Funding
                Funded by: Nemzeti Kutatási Fejlesztési és Innovációs Hivatal, doi 10.13039/501100011019;
                Award ID: K128396
                Award ID: PD124699
                Funded by: European Commission, doi 10.13039/501100000780;
                Award ID: EFOP-3.6.2-16-2017-00005
                Categories
                Subject: Chemistry
                Custom metadata
                pubstatus Paginated Article

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