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Polariton induced conical intersection and berry phase.

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Title: Polariton induced conical intersection and berry phase.
Authors: Farag MH; Department of Chemistry, University of Rochester, 120 Trustee Road, Rochester, New York 14627, USA. pengfei.huo@rochester.edu., Mandal A, Huo P
Source: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2021 Aug 12; Vol. 23 (31), pp. 16868-16879.
Publication Type: Journal Article
Language: English
Journal Info: Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 100888160 Publication Model: Print Cited Medium: Internet ISSN: 1463-9084 (Electronic) Linking ISSN: 14639076 NLM ISO Abbreviation: Phys Chem Chem Phys Subsets: MEDLINE; PubMed not MEDLINE
Imprint Name(s): Original Publication: Cambridge [England] : Royal Society of Chemistry, c1999-
Abstract: We investigate the Polariton induced conical intersection (PICI) created from coupling a diatomic molecule with the quantized photon mode inside an optical cavity, and the corresponding Berry Phase effects. We use the rigorous Pauli-Fierz Hamiltonian to describe the quantum light-matter interactions between a LiF molecule and the cavity, and use the exact quantum propagation to investigate the polariton quantum dynamics. The molecular rotations relative to the cavity polarization direction play a role as the tuning mode of the PICI, resulting in an effective CI even within a diatomic molecule. To clearly demonstrate the dynamical effects of the Berry phase, we construct two additional models that have the same Born-Oppenheimer surface, but the effects of the geometric phase are removed. We find that when the initial wavefunction is placed in the lower polaritonic surface, the Berry phase causes a π phase-shift in the wavefunction after the encirclement around the CI, indicated from the nuclear probability distribution. On the other hand, when the initial wavefunction is placed in the upper polaritonic surface, the geometric phase significantly influences the couplings between polaritonic states and therefore, the population dynamics between them. These BP effects are further demonstrated through the photo-fragment angular distribution. PICI created from the quantized radiation field has the promise to open up new possibilities to modulate photochemical reactivities.
Entry Date(s): Date Created: 20210730 Latest Revision: 20210813
Update Code: 20260130
DOI: 10.1039/d1cp00943e
PMID: 34328152
Database: MEDLINE
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  Data: Polariton induced conical intersection and berry phase.
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  Data: <searchLink fieldCode="AU" term="%22Farag+MH%22">Farag MH</searchLink>; Department of Chemistry, University of Rochester, 120 Trustee Road, Rochester, New York 14627, USA. pengfei.huo@rochester.edu.<br /><searchLink fieldCode="AU" term="%22Mandal+A%22">Mandal A</searchLink><br /><searchLink fieldCode="AU" term="%22Huo+P%22">Huo P</searchLink>
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  Data: <searchLink fieldCode="JN" term="%22100888160%22">Physical chemistry chemical physics : PCCP</searchLink> [Phys Chem Chem Phys] 2021 Aug 12; Vol. 23 (31), pp. 16868-16879.
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  Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22Royal+Society+of+Chemistry%22">Royal Society of Chemistry </searchLink><i>Country of Publication: </i>England <i>NLM ID: </i>100888160 <i>Publication Model: </i>Print <i>Cited Medium: </i>Internet <i>ISSN: </i>1463-9084 (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2214639076%22">14639076 </searchLink><i>NLM ISO Abbreviation: </i>Phys Chem Chem Phys <i>Subsets: </i>MEDLINE; PubMed not MEDLINE
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  Data: <i>Original Publication</i>: Cambridge [England] : Royal Society of Chemistry, c1999-
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  Data: We investigate the Polariton induced conical intersection (PICI) created from coupling a diatomic molecule with the quantized photon mode inside an optical cavity, and the corresponding Berry Phase effects. We use the rigorous Pauli-Fierz Hamiltonian to describe the quantum light-matter interactions between a LiF molecule and the cavity, and use the exact quantum propagation to investigate the polariton quantum dynamics. The molecular rotations relative to the cavity polarization direction play a role as the tuning mode of the PICI, resulting in an effective CI even within a diatomic molecule. To clearly demonstrate the dynamical effects of the Berry phase, we construct two additional models that have the same Born-Oppenheimer surface, but the effects of the geometric phase are removed. We find that when the initial wavefunction is placed in the lower polaritonic surface, the Berry phase causes a π phase-shift in the wavefunction after the encirclement around the CI, indicated from the nuclear probability distribution. On the other hand, when the initial wavefunction is placed in the upper polaritonic surface, the geometric phase significantly influences the couplings between polaritonic states and therefore, the population dynamics between them. These BP effects are further demonstrated through the photo-fragment angular distribution. PICI created from the quantized radiation field has the promise to open up new possibilities to modulate photochemical reactivities.
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PLink https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=cmedm&AN=34328152
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              Text: 2021 Aug 12
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