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.
منابع مشابه
Ionization potentials and electron affinities from reduced-density-matrix functional theory
E. N. Zarkadoula,1,2 S. Sharma,3 J. K. Dewhurst,3 E. K. U. Gross,3 and N. N. Lathiotakis1 1Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, Vass. Constantinou 48, GR-11635 Athens, Greece 2School of Physics and Astronomy, Queen Mary, University of London, Mile End Road, London E1 4NS, United Kingdom 3Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, D-0...
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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