Calculations of low-lying 1P states of the beryllium atom

被引:20
作者
Bubin, Sergiy [1 ,2 ]
Adamowicz, Ludwik [2 ,3 ]
机构
[1] Quantum Chem Res Inst, Nishikyo Ku, Kyoto 6158245, Japan
[2] Univ Arizona, Dept Chem, Tucson, AZ 85721 USA
[3] Univ Arizona, Dept Phys, Tucson, AZ 85721 USA
来源
PHYSICAL REVIEW A | 2009年 / 79卷 / 02期
关键词
beryllium; variational techniques;
D O I
10.1103/PhysRevA.79.022501
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
High-accuracy nonrelativistic variational calculations employing explicitly correlated Gaussian basis functions have been performed to determine the energies and the expectation values of some operators for the lowest four P-1(1) states of the beryllium atom. The states correspond to the electron configurations 1s(2)2s(1)np(1), where n=2, 3, 4, and 5. The calculations were performed for both finite and infinite mass of the Be nucleus. The basis set for each state was grown to the level of 5000 Gaussians. With that many functions we achieved a tight energy convergence. The reported values, to the best of our knowledge, are the most accurate ever obtained for the four states.
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页数:6
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