Theoretical Challenges in Polaritonic Chemistry
EntityUAM. Departamento de Física Teórica de la Materia Condensada
PublisherAmerican Chemical Society
CitationACS Photonics 9.4 (2022): 1096-1107
Funded byThis work has been funded by the European Research Council through Grant ERC-2016-StG-714870 and by the Spanish Ministry for Science, Innovation, and Universities − Agencia Estatal de Investigaciòn through Grants RTI2018-099737-BI00, PCI2018-093145 (through the QuantERA program of the European Commission), and CEX2018-000805-M (through the Marìa de Maeztu Program for Units of Excellence in R&D). We also acknowledge financial support from the Proyecto Sinèrgico CAM 2020 Y2020/TCS-6545 (Nano- QuCo-CM)
ProjectGobierno de España. RTI2018-099737-BI00; Gobierno de España. PCI2018-093145
SubjectsMolecular polaritons; Strong coupling; Photochemistry; Nanoplasmonics; Resonant cavities; Cavity-QED; Física
Rights© 2022 The Authors
Polaritonic chemistry exploits strong light−matter coupling between molecules and confined electromagnetic field modes to enable new chemical reactivities. In systems displaying this functionality, the choice of the cavity determines both the confinement of the electromagnetic field and the number of molecules that are involved in the process. While in wavelengthscale optical cavities the light−matter interaction is ruled by collective effects, plasmonic subwavelength nanocavities allow even single molecules to reach strong coupling. Due to these very distinct situations, a multiscale theoretical toolbox is then required to explore the rich phenomenology of polaritonic chemistry. Within this framework, each component of the system (molecules and electromagnetic modes) needs to be treated in sufficient detail to obtain reliable results. Starting from the very general aspects of light−molecule interactions in typical experimental setups, we underline the basic concepts that should be taken into account when operating in this new area of research. Building on these considerations, we then provide a map of the theoretical tools already available to tackle chemical applications of molecular polaritons at different scales. Throughout the discussion, we draw attention to both the successes and the challenges still ahead in the theoretical description of polaritonic chemistry
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