Cavity-modulated ionization potentials and electron affinities from quantum electrodynamics coupled-cluster theory

نویسندگان

چکیده

Quantum electrodynamics coupled-cluster (QED-CC) theory is used to model vacuum-field-induced changes ground-state properties of a series sodium halide compounds (NaX, X = F, Cl, Br, and I) strongly coupled an optical cavity. Ionization potentials (IPs) electron affinities (EAs) are presented, it demonstrated that EAs easily modulated by cavity interactions, while IPs for these far less sensitive the presence predicted QED-CC can be reduced as much 0.22 eV (or ?50%) when considering experimentally accessible coupling parameters.

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ژورنال

عنوان ژورنال: Journal of Chemical Physics

سال: 2021

ISSN: ['1520-9032', '1089-7690', '0021-9606']

DOI: https://doi.org/10.1063/5.0038748