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- W1970335969 abstract "Abstract The results of ab initio (6-31G) molecular orbital calculations of the dipole moment derivatives and gas phase IR intensities in fluoromethanes are reported. The theoretical polar tensors are analyzed into the net charge, charge-flux, and overlap contibutions. The effective term-charge is defined. The hydrogen atom effective term-charge appears to be transferable among the fluoromethane molecules. In the CNDO limit, the fluorine atom effective term-charge also seems to be insensitive to the detailed molecular structure." @default.
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- W1970335969 date "1987-10-01" @default.
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- W1970335969 title "Dipole moment derivatives and infrared intensities in fluoromethanes" @default.
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- W1970335969 doi "https://doi.org/10.1016/0022-2860(87)85082-2" @default.
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