Hylleraas-configuration-interaction nonrelativistic energies for the 1S ground states of the beryllium isoelectronic sequence

被引:28
|
作者
Sims, James S. [1 ]
Hagstrom, Stanley A. [2 ,3 ]
机构
[1] NIST, Gaithersburg, MD 20878 USA
[2] Indiana Univ, Dept Chem, Bloomington, IN 47405 USA
[3] Indiana Univ, Dept Comp Sci, Bloomington, IN 47405 USA
来源
JOURNAL OF CHEMICAL PHYSICS | 2014年 / 140卷 / 22期
关键词
SERIES; LI;
D O I
10.1063/1.4881639
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
In a previous work, Sims and Hagstrom ["Hylleraas-configuration-interaction study of the 1 S-1 ground state of neutral beryllium,"Phys. Rev. A 83, 032518 (2011)] reported Hylleraas-configuration-interaction (Hy-CI) method variational calculations for the 1S ground state of neutral beryllium with an estimated accuracy of a tenth of a microhartree. In this work, the calculations have been extended to higher accuracy and, by simple scaling of the orbital exponents, to the entire Be 2 S-1 isoelectronic sequence. The best nonrelativistic energies for Be, B+, and C++ obtained are -14.6673 5649 269, -24.3488 8446 36, and -36.5348 5236 25 hartree, respectively. Except for Be, all computed nonrelativistic energies are superior to the known reference energies for these states. (C) 2014 AIP Publishing LLC.
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页数:7
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