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  

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

作　　者：张天成 潘高远 俞友军 董晨钟 丁晓彬 Zhang Tian-Cheng;Pan Gao-Yuan;Yu You-Jun;Dong Chen-Zhong;Ding Xiao-Bin(Key Laboratory of Atomic and Molecular Physics and Functional Materials of Gansu Province,College of Physics and Electronic Engineering,Northwest Normal University,Lanzhou 730070,China;School of Physical Science and Technology,Lanzhou University,Lanzhou 730000,China;School of Bailie Mechanical Engineering,Lanzhou City University,Lanzhou 730070,China;Gansu International Scientific and Technological Cooperation Base of Laser Plasma Spectroscopy,Lanzhou 730070,China)

机构地区：[1]西北师范大学物理与电子工程学院,甘肃省原子分子物理与功能材料重点实验室,兰州730070 [2]兰州大学物理科学与技术学院,兰州730000 [3]兰州城市学院培黎机械工程学院,兰州730070 [4]激光等离子体光谱甘肃省国际科技合作基地,兰州730070

出　　处：《物理学报》2022年第21期110-117,共8页Acta Physica Sinica

基　　金：国家重点研发计划(批准号:2017YFA0402300);国家自然科学基金(批准号:U1832126,11874051);甘肃省基础研究创新群体项目(批准号:20JR5RA541);兰州城市学院博士科研基金(批准号:LZCU-BS2019-50)资助的课题。

摘　　要：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Rn^(0-5+)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7p_(1/2)轨道出现了很强的轨道收缩现象,7p_(1/2)和7p_(3/2)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 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_(1/2) orbital and strong splitting phenomena in the 7p_(1/2) orbital and 7p_(3/2) orbital of Og,which may cause the physical and chemical properties of the superheavy element Og to differ from those of other homologs.

关 键 词：多组态Dirac-Hartree-Fock方法 超重元素 电离能 轨道束缚能 

分 类 号：O562[理学—原子与分子物理]