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Title: Hylleraas-configuration-interaction nonrelativistic energies for the {sup 1}S ground states of the beryllium isoelectronic sequence

In a previous work, Sims and Hagstrom [“Hylleraas-configuration-interaction study of the 1 {sup 1}S ground state of neutral beryllium,” Phys. Rev. A 83, 032518 (2011)] reported Hylleraas-configuration-interaction (Hy-CI) method variational calculations for the {sup 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 {sup 1}S isoelectronic sequence. The best nonrelativistic energies for Be, B{sup +}, and C{sup ++} 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.
Authors:
 [1] ;  [2]
  1. National Institute of Standards and Technology, Gaithersburg, Maryland 20878-9957 (United States)
  2. Departments of Chemistry and Computer Science, Indiana University, Bloomington, Indiana 47405 (United States)
Publication Date:
OSTI Identifier:
22420100
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 22; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 97 MATHEMATICAL METHODS AND COMPUTING; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ACCURACY; BERYLLIUM; BORON IONS; CARBON IONS; GROUND STATES; SCALING; VARIATIONAL METHODS