Solution of the Dirac Coulomb equation for helium-like ions in the Poet-Temkin model

Li Yan Tang, Yong-Bo Tang, Ting-Yun Shi, James Mitroy

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    Abstract

    The Dirac-Coulomb equation for the helium atom is studied under the restrictions of the Poet-Temkin model which replaces the 1/r12 interaction by the simplified 1/r> form. The effective reduction in the dimensionality made it possible to obtain binding energies for the singlet and triplet states in this model problem with a relative precision from 10-8 to 10-10. The energies for the singlet state were consistent with a previous configuration interaction calculation [H. Tatewaki and Y. Watanabe, Chem. Phys. 389, 58 (2011)]. Manifestations of Brown-Ravenhall disease were noted at higher values of nuclear charge and ultimately limited the accuracy of the Poet-Temkin model energy. The energies from a no-pair configuration interaction (CI) calculation (the negative-energy states for the appropriate hydrogen-like ion were excluded from the CI expansion) were found to be different from the unrestricted B-spline calculation. � 2013 AIP Publishing LLC.
    Original languageEnglish
    Pages (from-to)134112-1-134112-8
    Number of pages8
    JournalJournal of Chemical Physics
    Volume139
    DOIs
    Publication statusPublished - 3 Oct 2013

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