Polaritonic effects in the vibronic spectrum of molecules in an optical cavity

Vidal, Marta L., Manby, Frederick Roy and Knowles, Peter J. ORCID: https://orcid.org/0000-0003-4657-6331 2022. Polaritonic effects in the vibronic spectrum of molecules in an optical cavity. The Journal of Chemical Physics 156 (20) , 204119. 10.1063/5.0089412

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Abstract

We present a new computational framework to describe polaritons, which treats photons and electrons on the same footing using coupled-cluster theory. As a proof of concept, we study the coupling between the first electronically excited state of carbon monoxide and an optical cavity. We focus, in particular, on how the interaction with the photonic mode changes the vibrational spectroscopic signature of the electronic state, and how this is affected when tuning the cavity frequency and the light-matter coupling strength. For this purpose, we consider different methodologies and investigate the validity of the Born-Oppenheimer approximation in such situations.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Advanced Research Computing @ Cardiff (ARCCA) Chemistry
Publisher:	American Institute of Physics
ISSN:	0021-9606
Funders:	EPSRC
Date of First Compliant Deposit:	4 May 2022
Date of Acceptance:	28 April 2022
Last Modified:	02 Aug 2024 08:41
URI:	https://orca.cardiff.ac.uk/id/eprint/149519

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