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- W2048278613 abstract "Ab initio MO calculations on the total energies of the rotational isomers of 1,2-dichloroethane and 1-chloropropane were performed to estimate the energy differences and the potential functions. The torsional energy levels were calculated by the harmonic rotator model. The calculation including the configuration interaction with single and double excitations on 1,2-dichloroethane improved the agreement with the experimental energy difference between the trans and gauche forms. Vibrational frequencies of 1,2-dichloroethane were also calculated by the ab initio MO method. The results are in good correlation with experimentally established values by Shimanouchi." @default.
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- W2048278613 date "1986-08-01" @default.
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- W2048278613 title "Ab initio molecular orbital calculation on the rotational isomerism of 1,2-dichloroethane and 1-chloropropane" @default.
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- W2048278613 doi "https://doi.org/10.1016/0022-2860(86)80301-5" @default.
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