Molecular orbital theory in cavity QED environments

Rosario R. Riso, Tor S. Haugland, Enrico Ronca and Henrik Koch ()
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Rosario R. Riso: Norwegian University of Science and Technology
Tor S. Haugland: Norwegian University of Science and Technology
Enrico Ronca: Istituto per i Processi Chimico Fisici del CNR (IPCF-CNR)
Henrik Koch: Norwegian University of Science and Technology

Nature Communications, 2022, vol. 13, issue 1, 1-8

Abstract: Abstract Coupling between molecules and vacuum photon fields inside an optical cavity has proven to be an effective way to engineer molecular properties, in particular reactivity. To ease the rationalization of cavity induced effects we introduce an ab initio method leading to the first fully consistent molecular orbital theory for quantum electrodynamics environments. Our framework is non-perturbative and explains modifications of the electronic structure due to the interaction with the photon field. In this work, we show that the newly developed orbital theory can be used to predict cavity induced modifications of molecular reactivity and pinpoint classes of systems with significant cavity effects. We also investigate electronic cavity-induced modifications of reaction mechanisms in vibrational strong coupling regimes.

Date: 2022
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DOI: 10.1038/s41467-022-29003-2

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