论文标题
相对论双电离方程耦合群集方法：应用于低裂解的双离子化状态
Relativistic double-ionization equation-of-motion coupled-cluster method: Application to low-lying doubly ionized states
论文作者
论文摘要
本文介绍了相对论双电离方程耦合群集（DI-EOMCC）方法的扩展[H. Pathak等。物理。 Rev. A 90，010501（R）（2014）用于分子系统。带有四组分旋转器的Dirac-Coulomb（DC）Hamiltonian被认为可以照顾相对论效应。采用实施的方法来计算一些贵族原子（AR，KR，XE和RN）和Cl 2，BR 2，HBR和HI的低洼离子化状态。此外，我们在四组分相对论DI-EOMCC框架中使用两个中间方案提出了结果，以了解电子相关的作用。将原子系统计算的双电离光谱与具有自旋轨道耦合（SOC）的非相关性DI-EOMCC方法的值进行比较。 Wang等。 J. Chem。物理。 142，144109（2015）]以及国家科学技术研究所（NIST）数据库的价值。发现我们的原子结果与NIST值非常吻合。此外，分子系统获得的结果与可用的实验值非常吻合。
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.
