相对论双电离运动方程耦合团簇方法：对低激发双电离态的应用
Relativistic double-ionization equation-of-motion coupled-cluster method: Application to low-lying doubly ionized states
摘要：
本文推广了相对论双电离运动方程耦合团簇（DI-EOMCC）方法[H. Pathak等人，Phys.Rev.A90，010501（R）（2014）]。考虑到相对论效应，采用了四分量旋量的狄拉克-库仑（DC）哈密顿量。用该方法计算了稀有气体原子（Ar，Kr，Br，Rn和Ar）和Cl 2，Br 2，HBr和HI的低激发态.此外，我们提出的结果与两个中间方案的四分量相对论DI-EOMCC框架，以了解电子关联的作用。将计算得到的原子系统的双电离能谱与非相对论性自旋轨道耦合（SOC）DI-EOMCC方法[Z. Wang等J. Chem. Phys. 142，144109（2015）]和来自国家科学技术研究所（NIST）数据库的值。我们的原子结果被发现是在良好的协议与NIST的值。此外，所获得的分子系统的结果与现有的实验值吻合得很好。
英文摘要：
The article deals with the extension of the relativistic double-ionization equation-of-motion coupled-cluster (DI-EOMCC) method [H. Pathak et al. Phys. Rev. A 90, 010501(R) (2014)] for the molecular systems. The Dirac-Coulomb (DC) Hamiltonian with four-component spinors is considered to take care of the relativistic effects. The implemented method is employed to compute a few low-lying doubly ionized states of noble gas atoms (Ar, Kr, Xe, and Rn) and Cl 2 , Br 2 , HBr, and HI. Additionally, we presented results with two intermediate schemes in the four-component relativistic DI-EOMCC framework to understand the role of electron correlation. The computed double ionization spectra for the atomic systems are compared with the values from the non-relativistic DI-EOMCC method with spin-orbit coupling (SOC) [Z. Wang et al. J. Chem. Phys. 142, 144109 (2015)] and the values from the National Institute of Science and Technology (NIST) database. Our atomic results are found to be in good agreement with the NIST values. Further, the obtained results for the molecular systems agree well with the available experimental values.
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