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中国物理学会期刊

超重元素Og(Z = 118)及其同主族元素的电离能和价电子轨道束缚能

CSTR: 32037.14.aps.71.20220813

Ionization energy and valence electron orbital binding energy of superheavy element Og(Z = 118) and its homologs

CSTR: 32037.14.aps.71.20220813
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  • 通过系统地考虑相对论效应、价壳层电子之间的电子关联效应、量子电动力学效应和Breit相互作用, 使用基于多组态Dirac-Hartree-Fock (MCDHF)方法的GRASP2K程序, 系统地计算了超重元素Og(Z = 118)及其同主族元素Ar, Kr, Xe和Rn的原子及其一价至五价离子的电离能. 为了降低电离能中来源于未完全考虑电子关联效应引起的不确定度, 使用外推方法对超重元素Og及其同主族元素Rn的原子及一价至五价离子的电离能进行了外推. 外推得到的Rn0–5+和Og+的电离能与实验值和其他理论值吻合得很好. 这些结果可用于预言超重元素Og的原子和化合物未知的物理和化学性质. 除此之外, 相对论和非相对论情况下超重元素Og及其同主族元素Ar, Kr, Xe和Rn的原子价壳层电子轨道束缚能的计算结果表明, 受相对论效应影响, 超重元素Og中的7s和7p1/2轨道出现了很强的轨道收缩现象, 7p1/2和7p3/2轨道出现了很强的分裂现象, 这些现象可能会导致超重元素Og的物理和化学性质异于同主族其他元素.

     

    The ionization energy of the superheavy element Og (Z = 118) and its homolog elements Ar, Kr, Xe, Rn, and their ions are systematically calculated by using the GRASP2K program based on the multi-configuration Dirac-Hartree-Fock (MCDHF) method, taking into account relativistic effects, electron correlation effects between valence shell electrons, quantum electrodynamics effects, and Breit interaction. To reduce the uncertainty of the ionization energy derived from electron correlation effects which are not fully considered, the ionization potential of the superheavy element Og0–2+ and its homolog element Rn0–2+ are extrapolated by the extrapolation method. The ionization energy of extrapolated Rn0–5+ and Og5+ coincide well with experimental and other theoretical values. These results can be used to predict the unknown physical and chemical properties of the atoms and compounds of the superheavy element Og. In addition, the calculation results of the electron orbital binding energy of the atomic valence shell of the superheavy element Og and its homolog elements Ar, Kr, Xe, and Rn under relativistic and non-relativistic conditions show that owing to the relativistic effect, there occur strong orbital contraction phenomena in the 7s orbital and 7p1/2 orbital and strong splitting phenomena in the 7p1/2 orbital and 7p3/2 orbital of Og, which may cause the physical and chemical properties of the superheavy element Og to differ from those of other homologs.

     

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