DePrince A Eugene
Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306-4390, USA.
J Chem Phys. 2021 Mar 7;154(9):094112. doi: 10.1063/5.0038748.
Quantum electrodynamics coupled-cluster (QED-CC) theory is used to model vacuum-field-induced changes to ground-state properties of a series of sodium halide compounds (NaX, X = F, Cl, Br, and I) strongly coupled to an optical cavity. Ionization potentials (IPs) and electron affinities (EAs) are presented, and it is demonstrated that EAs are easily modulated by cavity interactions, while IPs for these compounds are far less sensitive to the presence of the cavity. EAs predicted by QED-CC can be reduced by as much as 0.22 eV (or ≈50%) when considering experimentally accessible coupling parameters.
量子电动力学耦合簇（QED-CC）理论被用于模拟与光学腔强耦合的一系列卤化钠化合物（NaX，X = F、Cl、Br和I）基态性质的真空场诱导变化。给出了电离势（IPs）和电子亲和能（EAs），结果表明电子亲和能很容易受到腔相互作用的调制，而这些化合物的电离势对腔的存在远不那么敏感。当考虑实验可及的耦合参数时，QED-CC预测的电子亲和能可降低多达0.22电子伏特（或约50%）。
