YbF分子的电子光谱：基于相对论电子结构计算的研究
Electronic Spectra of Ytterbium Fluoride from Relativistic Electronic Structure Calculations
AI总结：
本研究采用MRCI、EOM-CCSD和XIHFS-CCSD方法探究YbF分子的低能激发态性质，通过Fock空间不同部分计算并引入绝热化模型，提取可相互作用的Ω=1/2, 3/2态能量以便与实验对比。
摘要：
我们报告了对YbF分子低能激发态的研究，该分子是用于实验测量电子电偶极矩的候选分子。我们采用了基于二分量的多参考组态相互作用（MRCI）、运动方程耦合簇（EOM-CCSD）以及外推中间哈密顿量Fock空间耦合簇（XIHFS-CCSD）方法。具体而言，我们探讨了这些低能态的性质，即它们是否包含满壳层或部分填充的Yb 4f壳层组态。研究表明，虽然难以在同一活性空间中同时包含这两种组态进行计算，但可以通过Fock空间的不同部分提取可靠信息——即分别对闭壳层YbF+和YbF-进行电子附着和分离的IHFS-CCSD与EOM-CCSD计算。由此我们观察到，由4f^13σ_{6s}^2、4f^14 5d/6p及4f^13 5dσ_{6s}组态产生的Ω=1/2, 3/2态，在基态平衡几何附近以相近的能量范围出现，因此能够发生相互作用。由于这些态源自Fock空间的不同部分，它们几乎正交，并为激发态流形的各部分提供了互补的描述。为获得全面的图景，我们引入了一个简单的绝热化模型，以提取可相互作用的Ω=1/2, 3/2态的能量，从而与实验观测结果进行对比。
英文摘要：
We report an investigation of the low-lying excited states of the YbF molecule--a candidate molecule for experimental measurements of the electron electric dipole moment--with 2-component based multi-reference configuration interaction (MRCI), equation of motion coupled cluster (EOM-CCSD) and the extrapolated intermediate Hamiltonian Fock-space coupled cluster (XIHFS-CCSD). Specifically, we address the question of the nature of these low-lying states in terms of configurations containing filled or partially-filled Yb $4f$ shells. We show that while it does not appear possible to carry out calculations with both kinds of configurations contained in the same active space, reliable information can be extracted from different sectors of Fock space--that is, by performing electron attachment and detachment IHFS-CCSD and EOM-CCSD calculation on the closed-shell YbF$^+$ and YbF$^-$ species, respectively. From these we observe $Ω= 1/2, 3/2$ states that arise from the $4f^{13}σ_{6s}^2$, $4f^{14}5d$/$6p$, and $4f^{13}5dσ_{6s}$ configurations appear in the same energy range around the ground-state equilibrium geometry and they are therefore able to interact. As these states are generated from different sectors of Fock space, they are almost orthogonal and provide complementary descriptions of parts of the excited state manifold. To obtain a comprehensive picture, we introduce a simple adiabatization model to extract energies of interacting $Ω= 1/2, 3/2$ states that can be compared to experimental observations.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
