Charge density at the nucleus and radial behavior of ground state for lithium-like ions with Z = 21 to 30

doi:10.1088/1674-1056/21/7/073102

中国物理B ›› 2012, Vol. 21 ›› Issue (7): 73102-073102.doi: 10.1088/1674-1056/21/7/073102

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Charge density at the nucleus and radial behavior of ground state for lithium-like ions with Z = 21 to 30

于伟威^a, 王治文^{a b}, 陈超^c, 蔡娟^b, 张楠^b

a Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China;
b School of Physics and Electronic Technology, Liaoning Normal University, Dalian 116029, China;
c School of Physics, Beijing Institute of Technology, Beijing 100081, China

收稿日期:2011-11-09 修回日期:2011-11-24 出版日期:2012-06-01 发布日期:2012-06-01
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11074102).

Charge density at the nucleus and radial behavior of ground state for lithium-like ions with Z = 21 to 30

Yu Wei-Wei(于伟威)^a), Wang Zhi-Wen(王治文)^a)b)†, Chen Chao(陈超)^c), Cai Juan(蔡娟)^b), and Zhang Nan(张楠)^b)

a Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China;
b School of Physics and Electronic Technology, Liaoning Normal University, Dalian 116029, China;
c School of Physics, Beijing Institute of Technology, Beijing 100081, China

Received:2011-11-09 Revised:2011-11-24 Online:2012-06-01 Published:2012-06-01
Contact: Wang Zhi-Wen E-mail:zh.w.wang@163.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11074102).

摘要/Abstract

摘要： By using the full core plus correlation (FCPC) type wave functions, the accurate charge densities ρ (0) at the nucleus and the radial expectation values of the ground states for the lithium-like systems with Z=21 to 30 are obtained. The determinantal conditions and the electron-nucleus cusp condition are used to calculate the inequalities of the upper and the lower bounds to ρ (0) with two or more expectation values. These inequalities derived by Angulo and Dehesa [Phys. Rev. A 44 1516 (1991)] are verified to be valid too for these ions with higher nuclear charge. The present results show that the wave functions used in this paper are satisfactory in the whole configuration space for these ions with higher nuclear charge.

关键词: electron density, radial expectation values, upper and lower bounds, full core plus correlation method

Abstract: By using the full core plus correlation (FCPC) type wave functions, the accurate charge densities ρ (0) at the nucleus and the radial expectation values of the ground states for the lithium-like systems with Z=21 to 30 are obtained. The determinantal conditions and the electron-nucleus cusp condition are used to calculate the inequalities of the upper and the lower bounds to ρ (0) with two or more expectation values. These inequalities derived by Angulo and Dehesa [Phys. Rev. A 44 1516 (1991)] are verified to be valid too for these ions with higher nuclear charge. The present results show that the wave functions used in this paper are satisfactory in the whole configuration space for these ions with higher nuclear charge.

Key words: electron density, radial expectation values, upper and lower bounds, full core plus correlation method

中图分类号: (Calculations and mathematical techniques in atomic and molecular physics)

31.15.-p

31.15.ac (High-precision calculations for few-electron (or few-body) atomic systems) 31.15.ve (Electron correlation calculations for atoms and ions: ground state)

于伟威, 王治文, 陈超, 蔡娟, 张楠. Charge density at the nucleus and radial behavior of ground state for lithium-like ions with Z = 21 to 30[J]. 中国物理B, 2012, 21(7): 73102-073102.

Yu Wei-Wei(于伟威), Wang Zhi-Wen(王治文), Chen Chao(陈超), Cai Juan(蔡娟), and Zhang Nan(张楠) . Charge density at the nucleus and radial behavior of ground state for lithium-like ions with Z = 21 to 30[J]. Chin. Phys. B, 2012, 21(7): 73102-073102.

参考文献 31

[1]	King F W 1997 J. Mol. Struct. Theochem 400 7
[2]	King F W 1999 Adv. At. Mol. Opt. Phys. 40 57
[3]	Yan Z C, Nörtershäuser W and Drake 2008 Phys. Rev. Lett. 100 243002
[4]	Yan Z C and Drake G W F 2002 Phys. Rev. A 66 042504
[5]	Puchalski M, Kedziera D and Pachucki K 2010 Phys. Rev. A 82 062509
[6]	Parr R G and Yang W G 1989 Density-Functional Theory of Atoms and Molecules (New York: Oxford University Press)
[7]	Lundquist S and March N H 1983 Theory of the Inhomogeneous Electron Gas (New York: Plenum Press)
[8]	Angulo J C and Dehesa J S 1991 Phys. Rev. A 44 1516
[9]	G醠avez F J and Porras I 1991 Phys. Rev. A 44 144
[10]	G醠avez F J and Porras I 1995 Phys. Rev. A 51 2857
[11]	King F W and Dressel P R 1989 J. Chem. Phys. 90 6449
[12]	King F W 1989 Phys. Rev. A 40 1735
[13]	Chung K T 1991 Phys. Rev. A 44 5421
[14]	Wang Z W, Zhu X W and Chung K T 1992 Phys. Rev. A 46 6194
[15]	Wang Z W, Zhu X W and Chung K T 1992 J. Phys. B 25 3915
[16]	Wang Z W, Zhu X W and Chung K T 1993 Physica Scripta 47 65
[17]	Ge Z M, Wang Z W, Zhou Y J, He L M and Liu G G 2003 Chin. Phys. 12 488
[18]	Hu M H and Wang Z W 2004 Chin. Phys. 13 662
[19]	Hu M H and Wang Z W 2004 Chin. Phys. 13 1246
[20]	Wang Z W, Yang D, Hu M H, Han Q J and Li J Y 2005 Chin. Phys. 14 1559
[21]	Hu M H and Wang Z W 2008 Chin. Phys. B 17 908
[22]	Wang Z W, Liu Y, Hu M H, Li X R and Wang Y N 2008 Chin. Phys. B 17 2909
[23]	Wang Z W, Wang Y N, Hu M H, Li X R and Liu Y 2008 Science in China G 51 1633
[24]	Hu M H and Wang Z W 2009 Chin. Phys. B 18 2244
[25]	Wang Z W, Tong B C, Hu M H, Guo Y and Li Y 2009 Science in China G 52 1971
[26]	Hu M H, Wang Z W, Zeng F W, Wang T and Wang J 2011 Chin. Phys. B 20 083101
[27]	Hoffmann-Ostenhof M, Hoffmann-Ostenhof T and Thirring W 1978 J. Phys. B 11 L571
[28]	Shohat J and Tamarkin J D1943 The Problem of Moments (New York: American Mathematical Society Press)
[29]	Kato T 1957 Commum. Pure Appl. Math. 10 151
[30]	Steiner E 1963 J. Chem. Phys. 39 2365
[31]	Cioslowski J 1989 Phys. Rev. A 39 378

Charge density at the nucleus and radial behavior of ground state for lithium-like ions with Z = 21 to 30

Charge density at the nucleus and radial behavior of ground state for lithium-like ions with Z = 21 to 30

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 31

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	Wei-Xia Luo(罗伟霞), Xue-Lu Liu(刘雪璐), Xiang-Dong Luo(罗向东), Feng Yang(杨峰), Shen-Jin Zhang(张申金), Qin-Jun Peng(彭钦军), Zu-Yan Xu(许祖彦), and Ping-Heng Tan(谭平恒). Photoreflectance system based on vacuum ultraviolet laser at 177.3 nm[J]. 中国物理B, 2022, 31(11): 110701-110701.
[2]	Yitong Liu(刘奕彤), Qiuyun Wang(王秋云), Luyun Jiang(蒋陆昀), Anmin Chen(陈安民), Jianhui Han(韩建慧), and Mingxing Jin(金明星). Femtosecond laser-induced Cu plasma spectra at different laser polarizations and sample temperatures[J]. 中国物理B, 2022, 31(10): 105201-105201.
[3]	Tongtong Shang(尚彤彤), Dongdong Xiao(肖东东), Qinghua Zhang(张庆华), Xuefeng Wang(王雪锋), Dong Su(苏东), and Lin Gu(谷林). Electron density distribution of LiMn₂O₄ cathode investigated by synchrotron powder x-ray diffraction[J]. 中国物理B, 2021, 30(7): 78202-078202.
[4]	Si-Yuan Xu(许思源), Yi-Tan Gao(高亦谈), Xiao-Xian Zhu(朱孝先), Kun Zhao(赵昆), Jiang-Feng Zhu(朱江峰), and Zhi-Yi Wei(魏志义). Variation of electron density in spectral broadening process in solid thin plates at 400 nm[J]. 中国物理B, 2021, 30(10): 104205-104205.
[5]	刘东, 曲国峰, 王占辉, 王华杰, 刘灏, 王艺舟, 徐子虚, 李敏, 杨朝文, 刘星泉, 林炜平, 颜敏, 黄宇, 朱宇轩, 许敏, 韩纪锋. Interaction of supersonic molecular beam with low-temperature plasma[J]. 中国物理B, 2020, 29(6): 65208-065208.
[6]	黄杰, 杨林, 张宏超, 陈磊, 吴先映. Temporal and spatial evolution of air-spark switch plasmainvestigated by the Mach-Zehnder interferometer[J]. 中国物理B, 2019, 28(5): 55202-055202.
[7]	Q Mahmood, M Hassan, M A Faridi. Study of magnetic and optical properties of Zn_1-xTM_xTe (TM=Mn, Fe, Co, Ni) diluted magnetic semiconductors: First principle approach[J]. 中国物理B, 2017, 26(2): 27503-027503.
[8]	张满红. Comparing two iteration algorithms of Broyden electron density mixing through an atomic electronic structure computation[J]. 中国物理B, 2016, 25(5): 53102-053102.
[9]	G. Bilgeç Akyüz, A. Y. Tunali, S. E. Gulebaglan, N. B. Yurdasan. First-principles calculations of structural and electronic properties of Tl_xGa_1-xAs alloys[J]. 中国物理B, 2016, 25(2): 27101-027101.
[10]	袁野, 徐闰, 徐海涛, 洪峰, 徐飞, 王林军. Nature of the band gap of halide perovskites ABX₃ (A= CH₃NH₃, Cs; B= Sn, Pb; X= Cl, Br, I): First-principles calculations[J]. 中国物理B, 2015, 24(11): 116302-116302.
[11]	徐东升, 邹帅, 辛煜, 苏晓东, 王栩生. Characteristics of dual-frequency capacitively coupled SF₆/O₂ plasma and plasma texturing of multi-crystalline silicon[J]. 中国物理B, 2014, 23(6): 65201-065201.
[12]	明星, 熊良斌, 徐火希, 杜菲, 王春忠, 陈岗. First-principles study of orbital ordering in cubic fluoride KCrF₃[J]. 中国物理B, 2014, 23(3): 37401-037401.
[13]	王克栋, 段坤杰, 刘玉芳. Methyl orbital signatures in 2-amino-1-propanol[J]. 中国物理B, 2012, 21(7): 73103-073103.
[14]	栾苏珍, 刘红侠. Erratum to "Quantum compact model for thin-body double-gate Schottky barrier MOSFETs"[J]. 中国物理B, 2011, 20(2): 27305-027305.
[15]	栾苏珍, 刘红侠. Quantum compact model for thin-body double-gate Schottky barrier MOSFETs[J]. 中国物理B, 2008, 17(8): 3077-3082.