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- W1977458178 abstract "The Thomas–Reiche–Kuhn sum rule, within the acceleration gauge for the transition dipole moment, is used to partition the total number of electrons in a molecule and to define atomic populations, which can be related to corresponding experimental estimates of atomic polar tensors from IR intensities. As a bond dipole moment can only be defined for diagonal atomic polar tensors, it is shown that the assumption of a C–H bond moment, transferable from molecule to molecule in the alkane series, is physically unreliable. From experimental IR intensities of methane we infer that, for the equilibrium geometry, μC–H =0.339 D, directed C−H+. Accordingly, it is argued that the theoretical bond dipole moments, estimated for the C–H bond in methane via localization procedures of SCF wave functions, are questionable, as they predict the opposite polarity. Finally, a resolution of the electric dipole moment into atomic contributions is suggested." @default.
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- W1977458178 date "1987-08-01" @default.
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- W1977458178 title "On the CH bond dipole moment in alkanes" @default.
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- W1977458178 doi "https://doi.org/10.1063/1.453232" @default.
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