Atomic fine-structure calculations performed with a finite-nuclear-mass approach and with all-electron explicitly correlated Gaussian functions

被引:8
|
作者
Kedziorski, Andrzej [1 ]
Stanke, Monika [1 ]
Adamowicz, Ludwik [2 ,3 ,4 ]
机构
[1] Nicolaus Copernicus Univ, Inst Phys, Fac Phys Astron & Informat, Ul Grudzia Dska 5, PL-87100 Torun, Poland
[2] Univ Arizona, Dept Chem & Biochem, Tucson, AZ 85721 USA
[3] Univ Arizona, Dept Phys, Tucson, AZ 85721 USA
[4] Nicolaus Copernicus Univ, Interdisciplinary Ctr Modern Technol, Ul Wilenska 4, PL-87100 Torun, Poland
基金
美国国家科学基金会;
关键词
STATES; BERYLLIUM; ENERGIES; CONSTANTS; HELIUM;
D O I
10.1016/j.cplett.2020.137476
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
A general algorithm for calculating an atomic fine structure is developed and implemented. All-electron explicitly correlated Gaussian functions and a finite-nuclear-mass (FNM) variational method are used in the approach. The leading alpha(2) relativistic and alpha(3) (and approximate alpha(4)) QED corrections are accounted for (alpha is the fine-structure constant). The approach is tested in calculations of P-3 states of the helium and beryllium atoms. The results are compared with experimental data and the systematic deviations -0.002 cm(-1) and -0.7 cm(-1) are found for P-3(J=0,1,2) excitation energies of He-4 and Be-9, respectively.
引用
收藏
页数:11
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