Publication Date:
2014-06-12
Description:
In a previous work, Sims and Hagstrom [“Hylleraas-configuration-interaction study of the 1 1 S ground state of neutral beryllium ,” Phys. Rev. A83, 032518 (2011)] reported Hylleraas-configuration-interaction (Hy-CI) method variational calculations for the 1 S 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 1 S 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.
Print ISSN:
0021-9606
Electronic ISSN:
1089-7690
Topics:
Chemistry and Pharmacology
,
Physics
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