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Electric moments and polarizabilities for LiH (X1Σ+)

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Abstract

Near Hartree-Fock values have been obtained for all independent components of electric multipole moment and polarizability tensors up to the fourth rank for the ground state of LiH. The dependence of the electric properties on internuclear separation is inferred from calculations at three different bond lengths. The calculation of the interaction potential LiH. e− leads to deductions about the relative importance of the polarizability tensors in intermolecular interaction studies. The independent components of the tensors at r e =3.034286 a0 are, in atomic units, α zz =22.0884, α xx =25.2846, β zzz =224.3, β zxx =203.1, γ zzzz =76848, γ xxxx =21472, and γ xxzz =19485.

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Authors and Affiliations

  1. Department of Chemistry, University of Ottawa, K1N 9B4, Ottawa, Canada

    George Maroulis & David M. Bishop

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  1. George Maroulis
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  2. David M. Bishop
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Member of the Ottawa-Carleton Chemistry Institute

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Maroulis, G., Bishop, D.M. Electric moments and polarizabilities for LiH (X1Σ+). Theoret. Chim. Acta 69, 161–170 (1986). https://doi.org/10.1007/BF00527687

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  • DOI: https://doi.org/10.1007/BF00527687

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