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- W2042517085 abstract "The geometrical parameters of the tTt-hexatriene-1,3,5 and tCt-hexatriene-1,3,5 molecules have been computed at the RHF/6–31G level. The structures of both molecules are found to be planar in this approximation. The force fields of these molecules were calculated at the HF/6–31G//HF/6–31G level. The vibrational analyses of both molecules and their 2,3,4,5-tetradeuteroanalogues made it possible to refine the assignment of some experimental vibrational frequencies. The calculated mean amplitudes of vibrations of the non-deuterated molecules are compared with the experimental ones." @default.
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- W2042517085 date "1986-10-01" @default.
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- W2042517085 title "Ab initio structures and vibrational analysis of two planar configurations of 1,3,5-hexatriene" @default.
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- W2042517085 doi "https://doi.org/10.1016/0166-1280(86)85011-4" @default.
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