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

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Abstract

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.

Keywords:

multi-configuration Dirac-Hartree-Fock method/
superheavy element/
ionization potential/
orbital binding energy

Authors and contacts

Corresponding author:Dong Chen-Zhong,dongcz@nwnu.edu.cn; Ding Xiao-Bin,dingxb@nwnu.edu.cn

Funds:Project supported by the National Key R&D Program of China (Grant No. 2017YFA0402300), the National Natural Science Foundation of China (Grant Nos. U1832126, 11874051), the Funds for Innovative Fundamental Research Group Project of Gansu Province, China (Grant No. 20JR5RA541), and the Doctoral Research Funds of Lanzhou City University, China (Grant No. LZCU-BS2019-50).

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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

DownLoad: CSV

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: CSV

轨道	Ar		Kr		Xe		Rn		Og
轨道	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: CSV

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Vol. 71, Issue 21 - 2022-11-05

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Corresponding author:Dong Chen-Zhong,dongcz@nwnu.edu.cn; Ding Xiao-Bin,dingxb@nwnu.edu.cn

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