基于量子电动力学耦合团簇理论的腔调制电离势和电子亲合势
Cavity-modulated ionization potentials and electron affinities from quantum electrodynamics coupled-cluster theory
摘要：
利用量子电动力学耦合团簇（QED-CC）理论模拟了真空场诱导的一系列卤化钠化合物（NaX，X = F，Cl，Br，I）与光腔强耦合时基态性质的变化.电离势（IP）和电子亲和势（EA），它表明，EA很容易调制腔相互作用，而这些化合物的IP是远不那么敏感的腔的存在。当考虑实验可获得的耦合参数时，QED-CC预测的EA可以减少0.22 eV（或约50%）。
英文摘要：
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, 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 0.22 eV (or ~50%) when considering experimentally-accessible coupling parameters.
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