Accuracy limits on the description of the lowest S excitation in the Li atom using explicitly correlated Gaussian basis functions

被引：31

作者：

Stanke, Monika ^{[1
,2
]}

Komasa, Jacek ^{[3
]}

Kedziera, Dariusz ^{[4
]}

Bubin, Sergiy ^{[1
]}

Adamowicz, Ludwik ^{[1
,5
]}

机构：

[1] Univ Arizona, Dept Chem, Tucson, AZ 85721 USA

[2] Nicholas Copernicus Univ, Inst Phys, PL-87100 Torun, Poland

[3] Adam Mickiewicz Univ, Fac Chem, Quantum Chem Grp, PL-60780 Poznan, Poland

[4] Nicholas Copernicus Univ, Dept Chem, PL-87100 Torun, Poland

[5] Univ Arizona, Dept Phys, Tucson, AZ 85721 USA

来源：

PHYSICAL REVIEW A | 2008年 / 78卷 / 05期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1103/PhysRevA.78.052507

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

We have performed very accurate quantum-mechanical calculations for the two lowest S states of the lithium atom in order to determine the transition energy. In the nonrelativistic part of the calculations performed using the variational method, we explicitly included the nuclear motion. The nonrelativistic wave function was expanded in terms of explicitly correlated Gaussian functions. Next, this wave function was used to calculate the leading alpha(2) relativistic correction (alpha is the fine-structure constant) and the alpha(3) QED correction. We also estimated the alpha(4) QED correction by calculating its dominating component. The results obtained with Gaussians are compared with the most accurate results obtained recently with the Hylleraas-type basis functions.

引用

页数：8