Singlet-triplet energy splitting between 1D and 3D (1s2 2s nd), n = 3, 4, 5, and 6, Rydberg states of the beryllium atom (9Be) calculated with all-electron explicitly correlated Gaussian functions

Keeper L. Sharkey, Sergiy Bubin, Ludwik Adamowicz

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    1 Citation (Scopus)

    Abstract

    Accurate variational nonrelativistic quantum-mechanical calculations are performed for the five lowest 1D and four lowest 3D states of the 9Be isotope of the beryllium atom. All-electron explicitly correlated Gaussian (ECG) functions are used in the calculations and their nonlinear parameters are optimized with the aid of the analytical energy gradient determined with respect to these parameters. The effect of the finite nuclear mass is directly included in the Hamiltonian used in the calculations. The singlet-triplet energy gaps between the corresponding 1D and 3D states, are reported.

    Original languageEnglish
    Pages (from-to)254-258
    Number of pages5
    JournalChemical Physics Letters
    Volume616-617
    DOIs
    Publication statusPublished - Nov 25 2014

    Fingerprint

    Rydberg states
    Beryllium
    beryllium
    Atoms
    Electrons
    atoms
    Hamiltonians
    electrons
    Isotopes
    energy
    Energy gap
    isotopes
    gradients

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry
    • Physics and Astronomy(all)

    Cite this

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    title = "Singlet-triplet energy splitting between 1D and 3D (1s2 2s nd), n = 3, 4, 5, and 6, Rydberg states of the beryllium atom (9Be) calculated with all-electron explicitly correlated Gaussian functions",
    abstract = "Accurate variational nonrelativistic quantum-mechanical calculations are performed for the five lowest 1D and four lowest 3D states of the 9Be isotope of the beryllium atom. All-electron explicitly correlated Gaussian (ECG) functions are used in the calculations and their nonlinear parameters are optimized with the aid of the analytical energy gradient determined with respect to these parameters. The effect of the finite nuclear mass is directly included in the Hamiltonian used in the calculations. The singlet-triplet energy gaps between the corresponding 1D and 3D states, are reported.",
    author = "Sharkey, {Keeper L.} and Sergiy Bubin and Ludwik Adamowicz",
    year = "2014",
    month = "11",
    day = "25",
    doi = "10.1016/j.cplett.2014.10.012",
    language = "English",
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    pages = "254--258",
    journal = "Chemical Physics Letters",
    issn = "0009-2614",
    publisher = "Elsevier",

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    TY - JOUR

    T1 - Singlet-triplet energy splitting between 1D and 3D (1s2 2s nd), n = 3, 4, 5, and 6, Rydberg states of the beryllium atom (9Be) calculated with all-electron explicitly correlated Gaussian functions

    AU - Sharkey, Keeper L.

    AU - Bubin, Sergiy

    AU - Adamowicz, Ludwik

    PY - 2014/11/25

    Y1 - 2014/11/25

    N2 - Accurate variational nonrelativistic quantum-mechanical calculations are performed for the five lowest 1D and four lowest 3D states of the 9Be isotope of the beryllium atom. All-electron explicitly correlated Gaussian (ECG) functions are used in the calculations and their nonlinear parameters are optimized with the aid of the analytical energy gradient determined with respect to these parameters. The effect of the finite nuclear mass is directly included in the Hamiltonian used in the calculations. The singlet-triplet energy gaps between the corresponding 1D and 3D states, are reported.

    AB - Accurate variational nonrelativistic quantum-mechanical calculations are performed for the five lowest 1D and four lowest 3D states of the 9Be isotope of the beryllium atom. All-electron explicitly correlated Gaussian (ECG) functions are used in the calculations and their nonlinear parameters are optimized with the aid of the analytical energy gradient determined with respect to these parameters. The effect of the finite nuclear mass is directly included in the Hamiltonian used in the calculations. The singlet-triplet energy gaps between the corresponding 1D and 3D states, are reported.

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    EP - 258

    JO - Chemical Physics Letters

    JF - Chemical Physics Letters

    SN - 0009-2614

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