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Hylleraas-configuration-interaction nonrelativistic energies for the singlet S ground states of the beryllium isoelectronic sequence up through Z = 113

Published

Author(s)

James S. Sims, Stanley A. Hagstrom

Abstract

In a previous work Sims and Hagstrom [Phys. Rev. A 83,032518(2011)] reported Hylleraas-configuration-interaction (Hy-CI) method variational calculations for the singlet 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 singlet S isoelectronic sequence up through Z = 113. The best nonrelativistic energies for Be, B+, and C++ obtained are -14.6673 5649 227, -24.3488 8446 36, and -36.5348 5236 10 hartree, respectively.
Citation
Journal of Chemical Physics
Volume
140

Keywords

Hylleraas-configuration-interaction, Hy-CI, Hylleraas method, beryllium (Be) isoelectronic sequence, beryllium atom, B+, C++, wave function

Citation

Sims, J. and Hagstrom, S. (2014), Hylleraas-configuration-interaction nonrelativistic energies for the singlet S ground states of the beryllium isoelectronic sequence up through Z = 113, Journal of Chemical Physics, [online], https://doi.org/10.1063/1.4881639 (Accessed June 21, 2024)

Issues

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Created June 11, 2014, Updated November 10, 2018