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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 Og 0–2+and its homolog element Rn 0–2+are extrapolated by the extrapolation method. The ionization energy of extrapolated Rn 0–5+and Og 5+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 7p 1/2orbital and strong splitting phenomena in the 7p 1/2orbital and 7p 3/2orbital 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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Keywords:
- multi-configuration Dirac-Hartree-Fock method/
- superheavy element/
- ionization potential/
- orbital binding energy
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电子组态 关联模型 活动空间 组态波函数数目 Og (J= 0+) [Rn]5f146d107s27p6 DHF {n7l1} 1 7SD {n7l2} 14 8SD 7SD + {n8l3} 143 9SD 8SD + {n9l4} 468 10SD 9SD + {n10l4} 987 11SD 10SD + {n11l4} 1700 12SD 11SD + {n12l4} 2607 Og1+(J= 3/2–) [Rn]5f146d107s27p5 DHF {n7l1} 1 7SD {n7l2} 51 8SD 7SD + {n8l3} 758 9SD 8SD + {n9l4} 2738 10SD 9SD + {n10l4} 5982 11SD 10SD + {n11l4} 10490 12SD 11SD + {n12l4} 16262 Og2+(J= 2+) [Rn]5f146d107s27p4 DHF {n7l1} 2 7SD {n7l2} 76 8SD 7SD + {n8l3} 1054 9SD 8SD + {n9l4} 3841 10SD 9SD + {n10l4} 8404 11SD 10SD + {n11l4} 14743 12SD 11SD + {n12l4} 22858 Og3+(J= 3/2–) [Rn]5f146d107s27p3 DHF {n7l1} 3 7SD {n7l2} 66 8SD 7SD + {n8l3} 802 9SD 8SD + {n9l4} 2816 10SD 9SD + {n10l4} 6094 11SD 10SD + {n11l4} 10636 12SD 11SD + {n12l4} 16442 Og4+(J= 0+) [Rn]5f146d107s27p2 DHF {n7l1} 2 7SD {n7l2} 22 8SD 7SD + {n8l3} 163 9SD 8SD + {n9l4} 500 10SD 9SD + {n10l4} 1031 11SD 10SD + {n11l4} 1756 12SD 11SD + {n12l4} 2675 Og5+(J= 1/2–) [Rn]5f146d107s27p1 DHF {n7l1} 1 7SD {n7l2} 13 8SD 7SD + {n8l3} 96 9SD 8SD + {n9l4} 293 10SD 9SD + {n10l4} 606 11SD 10SD + {n11l4} 1035 12SD 11SD + {n12l4} 1580 Og6+(J= 0+) [Rn]5f146d107s2 DHF {n7l1} 1 7SD {n7l2} 5 8SD 7SD + {n8l3} 17 9SD 8SD + {n9l4} 38 10SD 9SD + {n10l4} 68 11SD 10SD + {n11l4} 107 12SD 11SD + {n12l4} 155 
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元素 MCDHF NIST[48] α β 外推值 误差 Others IP1 Ar 15.50 15.76* 0.26 Kr 13.74 14.00* 0.26 0.00 Xe 11.85 12.13* 0.28 0.02 Rn 10.48 10.75* (0.32) (0.04) 10.80 0.04 10.76[12] Og 8.53 (0.38) (0.06) 8.91 0.06 8.86[13]
8.87[20]
8.91[22]
8.84[23]
8.88[12]IP2 Ar 27.36 27.63* 0.27 Kr 24.06 24.36* 0.30 0.03 Xe 20.63 20.98* 0.35 0.05 Rn 18.65 21.40±1.90 (0.42) (0.07) 19.07 0.07 18.99[12] Og 15.80 (0.51) (0.09) 16.31 0.09 16.19[12] IP3 Ar 40.45 40.74*±0.01 0.29 Kr 35.49 35.84*±0.02 0.35 0.06 Xe 30.60 31.05*±0.04 0.45 0.10 Rn 28.21 29.40±1.00 (0.59) (0.14) 28.80 0.14 Og 24.28 (0.77) (0.18) 25.05 0.18 IP4 Ar 58.96 59.58±0.18 0.62 Kr 50.48 50.85*±0.11 0.37 Xe 42.11 42.20*±0.20 0.09 Rn 37.88 36.90±1.70 (0.44) 38.32 1.53 Og 32.70 (0.55) 33.25 0.99 IP5 Ar 74.60 74.84±0.17 0.24 Kr 64.08 64.69*±0.20 0.61 Xe 54.38 54.10*±0.50 –0.28 Rn 52.83 52.90±1.90 (0.44) 53.27 2.13 Og 55.37 (0.55) 55.92 2.24 IP6 Ar 91.13 91.29* 0.16 Kr 78.07 78.49*±0.20 0.42 Xe 66.16 66.70* 0.54 Rn 64.42 64.00±2.00 (0.44) 64.86 2.59 Og 67.04 (0.55) 67.59 2.70 DownLoad:
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轨道 Ar Kr Xe Rn Og R NR R NR R NR R NR R NR $ {n\mathrm{s}}_{1/2} $ 1.29 1.28 1.19 1.15 1.01 0.94 1.07 0.87 1.30 0.77 $ {n\mathrm{p}}_{1/2} $ 0.60 0.59 0.54 0.52 0.49 0.46 0.54 0.43 0.74 0.39 $ {n\mathrm{p}}_{3/2} $ 0.59 0.59 0.51 0.52 0.44 0.46 0.38 0.43 0.31 0.39 DownLoad:
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