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Relativistic coupled-cluster calculation of the electric dipole polarizability and correlation energy of Cn,Nh+, and Og: Correlation effects from lighter to superheavy elements
Physical Review A ( IF 2.6 ) Pub Date : 2021-06-01 , DOI: 10.1103/physreva.103.062803
Ravi Kumar , S. Chattopadhyay , D. Angom , B. K. Mani

We employ a relativistic coupled-cluster theory to compute the ground-state electric dipole polarizability α and the electron correlation energy of the superheavy elements Cn, Nh+, and Og. To assess the electron correlation trends with Z, we also compute the correlation energies of the three lighter homologs for each of the elements. In the computations, we use the Dirac-Coulomb-Breit Hamiltonian and incorporate the quantum electrodynamical corrections from the Uehling potential and the self-energy. The effects of triple excitations are considered perturbatively in the theory. Our recommended values of α are in good agreement with previous theoretical results. As expected, the dominant contribution is from the valence electrons. Except for Cn and Og, the contribution from the Breit interaction decreases with Z. For the vacuum polarization and self-energy corrections, the contributions increase with Z. To understand the correlation energy trends better, we also compute the correlation energy with the relativistic many-body perturbation theory.

中文翻译:

Cn、Nh+ 和 Og 的电偶极子极化率和相关能的相对论耦合簇计算:从轻元素到超重元素的相关效应

我们采用相对论耦合簇理论来计算基态电偶极子极化率 α 和超重元素 Cn 的电子相关能, NH+,和奥格。评估电子相关趋势Z,我们还计算每个元素的三个较轻同系物的相关能。在计算中,我们使用 Dirac-Coulomb-Breit 哈密顿量并结合来自 Uehling 势和自能的量子电动力学校正。三重激发的影响在理论中被认为是微扰的。我们的推荐值α与先前的理论结果非常吻合。正如预期的那样,主要贡献来自价电子。除了 Cn 和 Og,Breit 相互作用的贡献随着Z. 对于真空极化和自能校正,贡献随着Z. 为了更好地理解相关能量趋势,我们还使用相对论多体微扰理论计算相关能量。
更新日期:2021-06-02
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