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首页> 外文期刊>The Journal of Chemical Physics >Theoretical study on low-lying electronic states of Kr_2 ~+, Xe_2 ~+, and Rn_2 ~+
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Theoretical study on low-lying electronic states of Kr_2 ~+, Xe_2 ~+, and Rn_2 ~+

机译：Kr_2〜+，Xe_2〜+和Rn_2〜+的低电子态的理论研究

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摘要

In this work, the equation-of-motion coupled-cluster approach with spin-orbit coupling (SOC) for ionization potentials (IP) at the singles and doubles level (EOMIP-CCSD) is employed to calculate spectroscopic constants of low-lying states of rare gas dimer ions Kr_2 ~+, Xe _2 ~+, and Rn_2 ~+. Two approaches are proposed to include contributions of triples: (1) energies of these states are calculated by adding the IPs from EOMIP-CCSD and the CCSD(T) energy of the rare gas dimers and (2) CCSD(T) energies without SOC for Rg_2 ~+ are first calculated and energies of these states with SOC are determined subsequently using the SOC matrix between these states. The first approach can provide accurate results for the three most stable states, while overestimates bond lengths for the other states. The second approach has been adopted previously and the SOC matrix element between ~2Σ _(1/2) ~+ and ~2Π_(1/2) states was set to be 1/2 times that of the SOC constant. In our work, the SOC matrix elements are determined from the calculated IPs and reasonable results for these states can be achieved with this approach, which could be useful for experimental works.
机译：在这项工作中，采用运动方程耦合簇方法，通过单轨道和双级电离势（IP）的自旋轨道耦合（SOC）来计算低态的光谱常数稀有气体二聚体离子Kr_2〜+，Xe _2〜+和Rn_2〜+。提出了两种方法来包含三元组的贡献：（1）通过将EOMIP-CCSD的IP和稀有气体二聚体的CCSD（T）能量相加来计算这些状态的能量，以及（2）没有SOC的CCSD（T）能量首先计算Rg_2〜+的能量，然后使用这些状态之间的SOC矩阵确定具有SOC的这些状态的能量。第一种方法可以为三个最稳定的状态提供准确的结果，同时高估其他状态的键长。先前已经采用第二种方法，并且将〜2Σ_（1/2）〜+和〜2Π_（1/2）状态之间的SOC矩阵元素设置为SOC常数的1/2倍。在我们的工作中，通过计算出的IP确定SOC矩阵元素，并且使用此方法可以实现这些状态的合理结果，这可能对实验工作很有用。

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