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- W1973471105 abstract "Abstract Symmetry properties of atomic polar tensors (APT) are analyzed and it is shown that the gross number of independent elements is identical with the number of cartesian symmetry coordinates belonging to infrared active symmetry species. The net number of independent atomic polar tensor elements is the gross number less the number of translations and rotations which appear in these same species, so that the net number is identical with the number of infrared active modes. Explicit relations for both translational and rotational conditions are given for a number of symmetrical molecules, namely AB 2 ( D ∞ h ), AB 2 ( C 2 v ), AB 3 ( D 3 h ), AB 3 ( C 3 v ), AB 4 ( T d ), A 2 B 2 ( D ∞ h ), and A 2 B 4 ( D 2 h ). The translational conditions are written for molecules carrying a net charge, ζ, and hence are valid both for molecules (ζ = 0), or molecular ions (ζ ≠ 0). For these same molecules, expressions are derived for APT elements in terms of effective charges and charge fluxes. These expressions show that if the APT is anisotropic there must be non-vanishing flux, but the converse is not true in general. The effective charges are defined so as to reproduce the dipole moment and are related to, but not necessarily identical with Mulliken charges." @default.
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- W1973471105 date "1978-05-01" @default.
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- W1973471105 title "Atomic polar tensors and the effective charge-charge flux model of infrared intensities" @default.
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- W1973471105 doi "https://doi.org/10.1016/0022-2852(78)90165-0" @default.
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