论文标题
碱 - 碱性 - 地球分子的电偶极矩和静态偶极子极化：非相对论与相对论耦合群集理论分析的分析
Electric Dipole Moments and Static Dipole Polarizabilities of Alkali--Alkaline-Earth Molecules: Non-relativistic versus relativistic coupled-cluster theory analyses
论文作者
论文摘要
我们通过采用有限的场耦合簇方法，分析了碱 - 碱 - 地点（Alk-Alke）二聚体的电偶极矩（PDM）和静态电偶极极化，包括在非占主导性和四组分的跨性别的无源分类理论的框架中。为了严格进行比较分析，我们考虑了那些用最轻的成分原子制成的Alk-Alke分子（Alk：Li至RB和Alke：通过SR）。我们提出了电子相关效应的行为以及分子大小的相对论效应。通过分析少数代表性分子中的不同形式的哈密顿量，基集和扰动参数，可以推断出对所研究的ALK-ALKE分子的上述量的不确定性。我们还通过将Alk-Alke分子的平均极化与它们的PDM以及相应的ALK和ALKE原子的原子数和极化性联系起来，提供了经验关系，可用于大致估算其他较重的碱性分子的平均极化。我们最终给出了建议的结果，并将其与文献价值观进行比较。
We analyze the electric dipole moments (PDMs) and static electric dipole polarizabilities of the alkali--alkaline-earth (Alk-AlkE) dimers by employing finite-field coupled-cluster methods, both in the frameworks of non-relativistic and four-component spinfree relativistic theory. In order to carry out comparative analyses rigorously, we consider those Alk-AlkE molecules made out of the lightest to the medium-heavy constituent atoms (Alk: Li to Rb and AlkE: Be through Sr). We present behaviour of electron correlation effects as well as relativistic effects with the size of the molecules. Uncertainties to the above quantities of the investigated Alk-AlkE molecules are inferred by analyzing our results from different form of Hamiltonian, basis set, and perturbative parameter in a few representative molecules. We have also provided empirical relations by connecting average polarizabilities of the Alk-AlkE molecules with their PDMs, and atomic numbers and polarizabilities of the corresponding Alk and AlKE atoms, which can be used to roughly estimate the average polarizabilities of other heavier Alk-AlkE molecules. We finally give our recommended results, and compare them with the literature values.
