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- W3022503991 abstract "Extensive normal co-ordinate calculations on the extended n-paraffins C2H6 through n-C14H30 and polyethylene have been carried out using a perturbation method programmed for the IBM 7090 which adjusts force constants for any number of molecules simultaneously. Our ability to fit some 270 fundamental frequencies to their observed values with an average error of 0·25 per cent lends strong support to our interpretation of the vibrational spectra of the n-paraffins. Our confidence in the correctness of our interpretation for the n-paraffins extends to polyethylene, whose spectrum we believe is now correctly assigned. These calculations have also led to normal co-ordinates and a thirty-five parameter valence force field for the n-paraffins. The valence force field has been compared to a Urey-Bradley force field derived from the same molecules, and some shortcomings of the Urey-Bradley field are apparent. Transferability of the force constants among the n-paraffins is excellent. The success of a calculation in which isobutane and neopentane were included with the n-paraffins suggests that this transferability may also extend to branched hydrocarbons." @default.
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- W3022503991 date "1963-01-01" @default.
- W3022503991 modified "2023-09-27" @default.
- W3022503991 title "Vibrational analysis of the n-paraffins—II" @default.
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- W3022503991 doi "https://doi.org/10.1016/0371-1951(63)80096-x" @default.
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