Higher-order Cn dispersion coefficients for the alkali-metal atoms

James Mitroy, Michael Bromley

    Research output: Contribution to journalArticleResearchpeer-review

    Abstract

    The van der Waals coefficients, from C11 through to C16 resulting from second-, third-, and fourth-order perturbation theory are estimated for the alkali-metal (Li, Na, K, and Rb) atoms. The dispersion coefficients are also computed for all possible combinations of the alkali-metal atoms and hydrogen. The parameters are determined from sum rules after diagonalizing a semiempirical fixed core Hamiltonian in a large basis. Comparisons of the radial dependence of the Cnrn potentials give guidance as to the radial regions in which the various higher-order terms can be neglected. It is seen that including terms up to C10r10 results in a dispersion interaction that is accurate to better than 1% whenever the inter-nuclear spacing is larger than 20a0. This level of accuracy is mainly achieved due to the fortuitous cancellation between the repulsive (C11,C13,C15) and attractive (C12,C14,C16) dispersion forces. � 2005 The American Physical Society.
    Original languageEnglish
    Pages (from-to)-
    JournalPhysical Review A - Atomic, Molecular, and Optical Physics
    Volume71
    Issue number4
    Publication statusPublished - 2005

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    alkali metals
    coefficients
    atoms
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    sum rules
    perturbation theory
    spacing
    hydrogen
    interactions

    Cite this

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    title = "Higher-order Cn dispersion coefficients for the alkali-metal atoms",
    abstract = "The van der Waals coefficients, from C11 through to C16 resulting from second-, third-, and fourth-order perturbation theory are estimated for the alkali-metal (Li, Na, K, and Rb) atoms. The dispersion coefficients are also computed for all possible combinations of the alkali-metal atoms and hydrogen. The parameters are determined from sum rules after diagonalizing a semiempirical fixed core Hamiltonian in a large basis. Comparisons of the radial dependence of the Cnrn potentials give guidance as to the radial regions in which the various higher-order terms can be neglected. It is seen that including terms up to C10r10 results in a dispersion interaction that is accurate to better than 1{\%} whenever the inter-nuclear spacing is larger than 20a0. This level of accuracy is mainly achieved due to the fortuitous cancellation between the repulsive (C11,C13,C15) and attractive (C12,C14,C16) dispersion forces. � 2005 The American Physical Society.",
    keywords = "Dispersion coefficients, Van der Waals coefficients, Hamiltonians, Hydrogen, Parameter estimation, Perturbation techniques, Van der Waals forces, Alkali metals",
    author = "James Mitroy and Michael Bromley",
    year = "2005",
    language = "English",
    volume = "71",
    pages = "--",
    journal = "Physical Review A",
    issn = "1050-2947",
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    Higher-order Cn dispersion coefficients for the alkali-metal atoms. / Mitroy, James; Bromley, Michael.

    In: Physical Review A - Atomic, Molecular, and Optical Physics, Vol. 71, No. 4, 2005, p. -.

    Research output: Contribution to journalArticleResearchpeer-review

    TY - JOUR

    T1 - Higher-order Cn dispersion coefficients for the alkali-metal atoms

    AU - Mitroy, James

    AU - Bromley, Michael

    PY - 2005

    Y1 - 2005

    N2 - The van der Waals coefficients, from C11 through to C16 resulting from second-, third-, and fourth-order perturbation theory are estimated for the alkali-metal (Li, Na, K, and Rb) atoms. The dispersion coefficients are also computed for all possible combinations of the alkali-metal atoms and hydrogen. The parameters are determined from sum rules after diagonalizing a semiempirical fixed core Hamiltonian in a large basis. Comparisons of the radial dependence of the Cnrn potentials give guidance as to the radial regions in which the various higher-order terms can be neglected. It is seen that including terms up to C10r10 results in a dispersion interaction that is accurate to better than 1% whenever the inter-nuclear spacing is larger than 20a0. This level of accuracy is mainly achieved due to the fortuitous cancellation between the repulsive (C11,C13,C15) and attractive (C12,C14,C16) dispersion forces. � 2005 The American Physical Society.

    AB - The van der Waals coefficients, from C11 through to C16 resulting from second-, third-, and fourth-order perturbation theory are estimated for the alkali-metal (Li, Na, K, and Rb) atoms. The dispersion coefficients are also computed for all possible combinations of the alkali-metal atoms and hydrogen. The parameters are determined from sum rules after diagonalizing a semiempirical fixed core Hamiltonian in a large basis. Comparisons of the radial dependence of the Cnrn potentials give guidance as to the radial regions in which the various higher-order terms can be neglected. It is seen that including terms up to C10r10 results in a dispersion interaction that is accurate to better than 1% whenever the inter-nuclear spacing is larger than 20a0. This level of accuracy is mainly achieved due to the fortuitous cancellation between the repulsive (C11,C13,C15) and attractive (C12,C14,C16) dispersion forces. � 2005 The American Physical Society.

    KW - Dispersion coefficients

    KW - Van der Waals coefficients

    KW - Hamiltonians

    KW - Hydrogen

    KW - Parameter estimation

    KW - Perturbation techniques

    KW - Van der Waals forces

    KW - Alkali metals

    M3 - Article

    VL - 71

    SP - -

    JO - Physical Review A

    JF - Physical Review A

    SN - 1050-2947

    IS - 4

    ER -