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Theoretical Challenges in Polaritonic Chemistry.
Jacopo Fregoni1, Francisco J Garcia-Vidal1, Johannes Feist1
1Departamento de Física Teórica de la Materia Condensada and Condensed Matter Physics Center (IFIMAC), Universidad Autónoma de Madrid, 28049 Madrid, Spain.
ACS Photonics
|April 28, 2022
Summary
Polaritonic chemistry uses light-matter interactions to alter chemical reactions. A multiscale theoretical approach is needed to understand how different cavities and molecules interact, paving the way for new chemical applications.
Area of Science:
- Physical Chemistry
- Quantum Optics
- Materials Science
Background:
- Polaritonic chemistry leverages strong light-matter coupling between molecules and confined electromagnetic fields.
- Cavity properties dictate electromagnetic field confinement and molecular participation in chemical processes.
- Wavelength-scale cavities involve collective effects, while subwavelength plasmonic nanocavities enable single-molecule strong coupling.
Purpose of the Study:
- To outline the fundamental concepts of light-molecule interactions in polaritonic chemistry.
- To present a comprehensive map of theoretical tools for analyzing molecular polaritons across different scales.
- To discuss the successes and challenges in the theoretical description of polaritonic chemistry.
Main Methods:
- Review of theoretical frameworks for light-matter interactions in optical and plasmonic cavities.
- Analysis of multiscale theoretical approaches required for systems with collective and single-molecule strong coupling.
- Discussion of computational tools for detailed treatment of molecular and electromagnetic components.
Main Results:
- Identification of distinct theoretical requirements for wavelength-scale and subwavelength cavities.
- Demonstration of the necessity for a multiscale theoretical toolbox to capture polaritonic chemistry phenomena.
- Highlighting the importance of detailed treatment for both molecular and electromagnetic system components.
Conclusions:
- A robust theoretical framework is crucial for advancing polaritonic chemistry.
- The development and application of multiscale theoretical tools are essential for exploring new chemical reactivities.
- Further theoretical advancements are needed to fully address the complexities of molecular polaritons.
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