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Hylleraas-configuration-interaction non-relativistic energies for the 3 singlet S, 4 singlet S, 5 singlet S, 6 singlet S, and 7 singlet S excited states of the beryllium atom

Published

Author(s)

James S. Sims

Abstract

In a previous work Sims and Hagstrom [J. Chem. Phys. 140,224312 (2014)] reported Hylleraas- configuration-interaction (Hy-CI) method variational calculations for the singlet S ground states of the beryllium isoelectronic sequence with an estimated accuracy of 10 to 20 nanohartrees (nHa). In this work the calculations have been extended to the five higher states of the neutral beryllium atom 3 singlet S, 4 singlet S, 5 singlet S, 6 singlet S, and 7 singlet S. The best non-relativistic energies obtained for these states are -14.4182 4034 6, -14.3700 8789 0, -14.3515 1167 6, -14.3424 0357 8, and -14.3372 6649 96 Ha, respectively. The 6 singlet S result is superior to the known reference energy for that state, while for the 7 singlet S state there is no other comparable calculation.
Citation
Journal of Research (NIST JRES) -
Volume
125

Keywords

beryllium atom excited states, Hylleraas-CI, Hy-CI, non-relativistic energies
Created February 5, 2020